Molecule SMILES: CC1(CC1C=O)C#N
Rotational constants A, B, C (GHz): 3.70476, 1.28274, 1.19309
Dipole moment mu (Debye): 3.907
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1034.0719
Zero-point vibrational energy (Hartree): 0.117252
Internal energy at 0 K (Hartree): -362.676713
Internal energy at 298.15 K (Hartree): -362.668528
Enthalpy at 298.15 K (Hartree): -362.667584
Free energy at 298.15 K (Hartree): -362.709469
Heat capacity at 298.15 K (cal/mol K): 29.104
Atomization energy at 0 K (kcal/mol): -1534.7175865701
Atomization energy at 298.15 K (kcal/mol): -1542.913481619
Atomization enthalpy at 298.15 K (kcal/mol): -1551.211033126
Atomization free energy at 298.15 K (kcal/mol): -1434.8928273411