Molecule SMILES: CC1CC23CCC12OC3
Rotational constants A, B, C (GHz): 2.50823, 1.65409, 1.50876
Dipole moment mu (Debye): 1.6575
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1029.7013
Zero-point vibrational energy (Hartree): 0.182713
Internal energy at 0 K (Hartree): -387.018931
Internal energy at 298.15 K (Hartree): -387.010867
Enthalpy at 298.15 K (Hartree): -387.009923
Free energy at 298.15 K (Hartree): -387.051154
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1993.5333421001
Atomization energy at 298.15 K (kcal/mol): -2007.1377372201
Atomization enthalpy at 298.15 K (kcal/mol): -2018.992637248
Atomization free energy at 298.15 K (kcal/mol): -1851.1277046581