Molecule SMILES: C1CC12CN(C2=O)C=O
Rotational constants A, B, C (GHz): 3.85711, 1.13661, 0.94919
Dipole moment mu (Debye): 5.9723
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1212.9621
Zero-point vibrational energy (Hartree): 0.123798
Internal energy at 0 K (Hartree): -437.911469
Internal energy at 298.15 K (Hartree): -437.903201
Enthalpy at 298.15 K (Hartree): -437.902257
Free energy at 298.15 K (Hartree): -437.944859
Heat capacity at 298.15 K (cal/mol K): 29.675
Atomization energy at 0 K (kcal/mol): -1641.5051856631
Atomization energy at 298.15 K (kcal/mol): -1650.5375502091
Atomization enthalpy at 298.15 K (kcal/mol): -1659.427470212
Atomization free energy at 298.15 K (kcal/mol): -1532.695125063