Molecule SMILES: CNC1(CCC1=O)C=O
Rotational constants A, B, C (GHz): 2.11766, 1.53751, 1.22064
Dipole moment mu (Debye): 2.7947
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1111.3091
Zero-point vibrational energy (Hartree): 0.145111
Internal energy at 0 K (Hartree): -439.08281
Internal energy at 298.15 K (Hartree): -439.073303
Enthalpy at 298.15 K (Hartree): -439.072359
Free energy at 298.15 K (Hartree): -439.11767
Heat capacity at 298.15 K (cal/mol K): 33.771
Atomization energy at 0 K (kcal/mol): -1748.680585318
Atomization energy at 298.15 K (kcal/mol): -1758.7125717011
Atomization enthalpy at 298.15 K (kcal/mol): -1768.788483714
Atomization free energy at 298.15 K (kcal/mol): -1627.422001176