Molecule SMILES: CC1C2CCC12OC=O
Rotational constants A, B, C (GHz): 3.01121, 1.11075, 0.95105
Dipole moment mu (Debye): 4.001
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1286.9212
Zero-point vibrational energy (Hartree): 0.158022
Internal energy at 0 K (Hartree): -423.019696
Internal energy at 298.15 K (Hartree): -423.010822
Enthalpy at 298.15 K (Hartree): -423.009878
Free energy at 298.15 K (Hartree): -423.053656
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1857.6801536361
Atomization energy at 298.15 K (kcal/mol): -1868.9985334691
Atomization enthalpy at 298.15 K (kcal/mol): -1879.6674414871
Atomization free energy at 298.15 K (kcal/mol): -1729.4794374271