Molecule SMILES: CC12CC1CC(O)C2O
Rotational constants A, B, C (GHz): 2.28815, 1.71316, 1.26405
Dipole moment mu (Debye): 2.3254
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1085.0066
Zero-point vibrational energy (Hartree): 0.183352
Internal energy at 0 K (Hartree): -424.228812
Internal energy at 298.15 K (Hartree): -424.220144
Enthalpy at 298.15 K (Hartree): -424.2192
Free energy at 298.15 K (Hartree): -424.261372
Heat capacity at 298.15 K (cal/mol K): 34.756
Atomization energy at 0 K (kcal/mol): -1988.5597057661
Atomization energy at 298.15 K (kcal/mol): -2001.7844579411
Atomization enthalpy at 298.15 K (kcal/mol): -2013.639357969
Atomization free energy at 298.15 K (kcal/mol): -1846.1095151851