Molecule SMILES: CC1(CO1)C1=CON=N1
Rotational constants A, B, C (GHz): 3.73233, 1.24628, 1.04331
Dipole moment mu (Debye): 2.5567
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1115.3787
Zero-point vibrational energy (Hartree): 0.111279
Internal energy at 0 K (Hartree): -453.901819
Internal energy at 298.15 K (Hartree): -453.894012
Enthalpy at 298.15 K (Hartree): -453.893068
Free energy at 298.15 K (Hartree): -453.934737
Heat capacity at 298.15 K (cal/mol K): 28.573
Atomization energy at 0 K (kcal/mol): -1486.8455524691
Atomization energy at 298.15 K (kcal/mol): -1495.2780184111
Atomization enthalpy at 298.15 K (kcal/mol): -1503.574942409
Atomization free energy at 298.15 K (kcal/mol): -1384.116681588