Molecule SMILES: OCC1(CC2CC12)C=O
Rotational constants A, B, C (GHz): 2.81331, 1.33842, 1.13006
Dipole moment mu (Debye): 3.2425
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1135.2622
Zero-point vibrational energy (Hartree): 0.158893
Internal energy at 0 K (Hartree): -422.999848
Internal energy at 298.15 K (Hartree): -422.991382
Enthalpy at 298.15 K (Hartree): -422.990437
Free energy at 298.15 K (Hartree): -423.032874
Heat capacity at 298.15 K (cal/mol K): 32.449
Atomization energy at 0 K (kcal/mol): -1845.2253550041
Atomization energy at 298.15 K (kcal/mol): -1856.7997585091
Atomization enthalpy at 298.15 K (kcal/mol): -1867.468039018
Atomization free energy at 298.15 K (kcal/mol): -1716.4385453891