Molecule SMILES: CCCC12CC(C1)C2=O
Rotational constants A, B, C (GHz): 3.00899, 1.04771, 0.9204
Dipole moment mu (Debye): 2.8222
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1384.4502
Zero-point vibrational energy (Hartree): 0.18227
Internal energy at 0 K (Hartree): -387.070381
Internal energy at 298.15 K (Hartree): -387.061364
Enthalpy at 298.15 K (Hartree): -387.06042
Free energy at 298.15 K (Hartree): -387.104716
Heat capacity at 298.15 K (cal/mol K): 33.813
Atomization energy at 0 K (kcal/mol): -2025.8186801501
Atomization energy at 298.15 K (kcal/mol): -2038.8250591931
Atomization enthalpy at 298.15 K (kcal/mol): -2050.679959221
Atomization free energy at 298.15 K (kcal/mol): -1884.7383417161