Molecule SMILES: CC12CC1(O)C1(CC1)O2
Rotational constants A, B, C (GHz): 2.62609, 1.51205, 1.26821
Dipole moment mu (Debye): 1.9286
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1088.3211
Zero-point vibrational energy (Hartree): 0.156646
Internal energy at 0 K (Hartree): -422.96777
Internal energy at 298.15 K (Hartree): -422.95893
Enthalpy at 298.15 K (Hartree): -422.957985
Free energy at 298.15 K (Hartree): -423.000691
Heat capacity at 298.15 K (cal/mol K): 34.392
Atomization energy at 0 K (kcal/mol): -1825.096121302
Atomization energy at 298.15 K (kcal/mol): -1836.435836441
Atomization enthalpy at 298.15 K (kcal/mol): -1847.1041169501
Atomization free energy at 298.15 K (kcal/mol): -1696.243423242