Molecule SMILES: CC1CC2(CN12)C(C)=O
Rotational constants A, B, C (GHz): 3.66353, 1.13407, 0.97164
Dipole moment mu (Debye): 2.5532
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1275.9627
Zero-point vibrational energy (Hartree): 0.169445
Internal energy at 0 K (Hartree): -403.131803
Internal energy at 298.15 K (Hartree): -403.122604
Enthalpy at 298.15 K (Hartree): -403.121659
Free energy at 298.15 K (Hartree): -403.165737
Heat capacity at 298.15 K (cal/mol K): 34.441
Atomization energy at 0 K (kcal/mol): -1915.757366604
Atomization energy at 298.15 K (kcal/mol): -1927.7603587561
Atomization enthalpy at 298.15 K (kcal/mol): -1939.02163527
Atomization free energy at 298.15 K (kcal/mol): -1780.802771028