Molecule SMILES: O=CCC12CC1OC=N2
Rotational constants A, B, C (GHz): 4.50182, 1.03122, 0.93716
Dipole moment mu (Debye): 2.7809
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1215.6975
Zero-point vibrational energy (Hartree): 0.123797
Internal energy at 0 K (Hartree): -437.886127
Internal energy at 298.15 K (Hartree): -437.878284
Enthalpy at 298.15 K (Hartree): -437.87734
Free energy at 298.15 K (Hartree): -437.919611
Heat capacity at 298.15 K (cal/mol K): 28.682
Atomization energy at 0 K (kcal/mol): -1625.6028525851
Atomization energy at 298.15 K (kcal/mol): -1634.901908456
Atomization enthalpy at 298.15 K (kcal/mol): -1643.791828459
Atomization free energy at 298.15 K (kcal/mol): -1516.851777831