Molecule SMILES: CC12CN1CC(=O)C2=O
Rotational constants A, B, C (GHz): 2.60525, 1.72285, 1.19044
Dipole moment mu (Debye): 3.6029
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.1386
Electronic spatial extent r2 (Bohr^2): 1026.2747
Zero-point vibrational energy (Hartree): 0.123234
Internal energy at 0 K (Hartree): -437.893073
Internal energy at 298.15 K (Hartree): -437.885004
Enthalpy at 298.15 K (Hartree): -437.88406
Free energy at 298.15 K (Hartree): -437.925734
Heat capacity at 298.15 K (cal/mol K): 30.151
Atomization energy at 0 K (kcal/mol): -1629.9615300991
Atomization energy at 298.15 K (kcal/mol): -1639.118768936
Atomization enthalpy at 298.15 K (kcal/mol): -1648.008688939
Atomization free energy at 298.15 K (kcal/mol): -1520.694015438