Molecule SMILES: CC1(CCC1=O)C(N)=O
Rotational constants A, B, C (GHz): 2.24742, 1.52207, 1.26946
Dipole moment mu (Debye): 1.6507
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1082.6027
Zero-point vibrational energy (Hartree): 0.146286
Internal energy at 0 K (Hartree): -439.137462
Internal energy at 298.15 K (Hartree): -439.128199
Enthalpy at 298.15 K (Hartree): -439.127255
Free energy at 298.15 K (Hartree): -439.171763
Heat capacity at 298.15 K (cal/mol K): 34.163
Atomization energy at 0 K (kcal/mol): -1782.9752071861
Atomization energy at 298.15 K (kcal/mol): -1793.160305765
Atomization enthalpy at 298.15 K (kcal/mol): -1803.236217778
Atomization free energy at 298.15 K (kcal/mol): -1661.365845513