Molecule SMILES: CC12CN1C(=O)CC2
Rotational constants A, B, C (GHz): 3.83843, 1.83938, 1.51799
Dipole moment mu (Debye): 4.134
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 876.8107
Zero-point vibrational energy (Hartree): 0.142562
Internal energy at 0 K (Hartree): -363.881609
Internal energy at 298.15 K (Hartree): -363.874265
Enthalpy at 298.15 K (Hartree): -363.873321
Free energy at 298.15 K (Hartree): -363.913157
Heat capacity at 298.15 K (cal/mol K): 28.057
Atomization energy at 0 K (kcal/mol): -1662.9490507201
Atomization energy at 298.15 K (kcal/mol): -1673.449786326
Atomization enthalpy at 298.15 K (kcal/mol): -1682.933329843
Atomization free energy at 298.15 K (kcal/mol): -1548.995298847