Molecule SMILES: CC1(CO1)C(=O)NC=O
Rotational constants A, B, C (GHz): 3.40204, 1.08662, 0.90376
Dipole moment mu (Debye): 4.6161
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1268.3032
Zero-point vibrational energy (Hartree): 0.122136
Internal energy at 0 K (Hartree): -475.05383
Internal energy at 298.15 K (Hartree): -475.044745
Enthalpy at 298.15 K (Hartree): -475.043801
Free energy at 298.15 K (Hartree): -475.088295
Heat capacity at 298.15 K (cal/mol K): 31.906
Atomization energy at 0 K (kcal/mol): -1594.1621416491
Atomization energy at 298.15 K (kcal/mol): -1602.681203833
Atomization enthalpy at 298.15 K (kcal/mol): -1611.571123836
Atomization free energy at 298.15 K (kcal/mol): -1485.7706295521