Molecule SMILES: CC12CN1C1CC2C1=O
Rotational constants A, B, C (GHz): 2.68994, 1.84097, 1.45235
Dipole moment mu (Debye): 3.2623
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 954.3131
Zero-point vibrational energy (Hartree): 0.148403
Internal energy at 0 K (Hartree): -401.909433
Internal energy at 298.15 K (Hartree): -401.90208
Enthalpy at 298.15 K (Hartree): -401.901135
Free energy at 298.15 K (Hartree): -401.940891
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1776.560810188
Atomization energy at 298.15 K (kcal/mol): -1787.9450784661
Atomization enthalpy at 298.15 K (kcal/mol): -1798.02036297
Atomization free energy at 298.15 K (kcal/mol): -1653.4234641001