Molecule SMILES: CC1CC(C=O)C2CC12
Rotational constants A, B, C (GHz): 3.21472, 1.1088, 0.93657
Dipole moment mu (Debye): 3.0731
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1307.1555
Zero-point vibrational energy (Hartree): 0.183123
Internal energy at 0 K (Hartree): -387.107597
Internal energy at 298.15 K (Hartree): -387.098964
Enthalpy at 298.15 K (Hartree): -387.09802
Free energy at 298.15 K (Hartree): -387.141115
Heat capacity at 298.15 K (cal/mol K): 33.211
Atomization energy at 0 K (kcal/mol): -2049.172055094
Atomization energy at 298.15 K (kcal/mol): -2062.4193975931
Atomization enthalpy at 298.15 K (kcal/mol): -2074.274297621
Atomization free energy at 298.15 K (kcal/mol): -1907.5790418071