Molecule SMILES: CC1C2CC(=O)C12CO
Rotational constants A, B, C (GHz): 2.12172, 1.53311, 1.21605
Dipole moment mu (Debye): 3.3832
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1129.0565
Zero-point vibrational energy (Hartree): 0.158341
Internal energy at 0 K (Hartree): -423.016337
Internal energy at 298.15 K (Hartree): -423.007309
Enthalpy at 298.15 K (Hartree): -423.006365
Free energy at 298.15 K (Hartree): -423.050309
Heat capacity at 298.15 K (cal/mol K): 33.58
Atomization energy at 0 K (kcal/mol): -1855.5723509051
Atomization energy at 298.15 K (kcal/mol): -1866.7940943521
Atomization enthalpy at 298.15 K (kcal/mol): -1877.4630023701
Atomization free energy at 298.15 K (kcal/mol): -1727.3791648041