Molecule SMILES: CC1(CO1)C1CNC1=O
Rotational constants A, B, C (GHz): 2.8616, 1.24354, 1.11208
Dipole moment mu (Debye): 2.1966
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1154.2339
Zero-point vibrational energy (Hartree): 0.146782
Internal energy at 0 K (Hartree): -439.086623
Internal energy at 298.15 K (Hartree): -439.077788
Enthalpy at 298.15 K (Hartree): -439.076843
Free energy at 298.15 K (Hartree): -439.120787
Heat capacity at 298.15 K (cal/mol K): 32.335
Atomization energy at 0 K (kcal/mol): -1751.073277135
Atomization energy at 298.15 K (kcal/mol): -1761.526949566
Atomization enthalpy at 298.15 K (kcal/mol): -1771.60223407
Atomization free energy at 298.15 K (kcal/mol): -1629.377946729