Molecule SMILES: CC1(O)CNC=C1C=O
Rotational constants A, B, C (GHz): 2.41928, 1.58958, 1.19893
Dipole moment mu (Debye): 5.0973
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1074.2181
Zero-point vibrational energy (Hartree): 0.147505
Internal energy at 0 K (Hartree): -439.116232
Internal energy at 298.15 K (Hartree): -439.107514
Enthalpy at 298.15 K (Hartree): -439.10657
Free energy at 298.15 K (Hartree): -439.149357
Heat capacity at 298.15 K (cal/mol K): 33.145
Atomization energy at 0 K (kcal/mol): -1769.6531911161
Atomization energy at 298.15 K (kcal/mol): -1780.1802821
Atomization enthalpy at 298.15 K (kcal/mol): -1790.256194113
Atomization free energy at 298.15 K (kcal/mol): -1647.3058788591