Molecule SMILES: CCC12CC(CC1C)O2
Rotational constants A, B, C (GHz): 2.47017, 1.50805, 1.15135
Dipole moment mu (Debye): 1.5115
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1193.1696
Zero-point vibrational energy (Hartree): 0.206306
Internal energy at 0 K (Hartree): -388.287526
Internal energy at 298.15 K (Hartree): -388.278598
Enthalpy at 298.15 K (Hartree): -388.277654
Free energy at 298.15 K (Hartree): -388.320763
Heat capacity at 298.15 K (cal/mol K): 35.248
Atomization energy at 0 K (kcal/mol): -2161.7365020411
Atomization energy at 298.15 K (kcal/mol): -2176.5758348731
Atomization enthalpy at 298.15 K (kcal/mol): -2189.616726911
Atomization free energy at 298.15 K (kcal/mol): -2006.5961969531