Molecule SMILES: CCCC12CC(O1)C2=O
Rotational constants A, B, C (GHz): 3.01253, 1.08537, 0.93893
Dipole moment mu (Debye): 2.5515
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1331.2244
Zero-point vibrational energy (Hartree): 0.157312
Internal energy at 0 K (Hartree): -422.979974
Internal energy at 298.15 K (Hartree): -422.971011
Enthalpy at 298.15 K (Hartree): -422.970067
Free energy at 298.15 K (Hartree): -423.014316
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -1832.7542411381
Atomization energy at 298.15 K (kcal/mol): -1844.0167726701
Atomization enthalpy at 298.15 K (kcal/mol): -1854.685680688
Atomization free energy at 298.15 K (kcal/mol): -1704.7932333671