Molecule SMILES: CC1C(CO)NC1=O
Rotational constants A, B, C (GHz): 3.42457, 1.47708, 1.1397
Dipole moment mu (Debye): 4.0965
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1044.2723
Zero-point vibrational energy (Hartree): 0.141463
Internal energy at 0 K (Hartree): -401.018045
Internal energy at 298.15 K (Hartree): -401.009383
Enthalpy at 298.15 K (Hartree): -401.008439
Free energy at 298.15 K (Hartree): -401.051596
Heat capacity at 298.15 K (cal/mol K): 30.858
Atomization energy at 0 K (kcal/mol): -1611.888015881
Atomization energy at 298.15 K (kcal/mol): -1621.5610671161
Atomization enthalpy at 298.15 K (kcal/mol): -1631.044610633
Atomization free energy at 298.15 K (kcal/mol): -1498.9351408631