Molecule SMILES: CC1CC23CCC2C1O3
Rotational constants A, B, C (GHz): 3.63115, 1.37176, 1.31764
Dipole moment mu (Debye): 1.8718
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1081.6535
Zero-point vibrational energy (Hartree): 0.183784
Internal energy at 0 K (Hartree): -386.989511
Internal energy at 298.15 K (Hartree): -386.982009
Enthalpy at 298.15 K (Hartree): -386.981065
Free energy at 298.15 K (Hartree): -387.020893
Heat capacity at 298.15 K (cal/mol K): 31.59
Atomization energy at 0 K (kcal/mol): -1975.0720273201
Atomization energy at 298.15 K (kcal/mol): -1989.0290824981
Atomization enthalpy at 298.15 K (kcal/mol): -2000.883982526
Atomization free energy at 298.15 K (kcal/mol): -1832.1386548091