Molecule SMILES: OC1C2CCC(C2)C1O
Rotational constants A, B, C (GHz): 2.28618, 1.81073, 1.5237
Dipole moment mu (Debye): 1.8376
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 994.0603
Zero-point vibrational energy (Hartree): 0.186202
Internal energy at 0 K (Hartree): -424.245371
Internal energy at 298.15 K (Hartree): -424.23764
Enthalpy at 298.15 K (Hartree): -424.236696
Free energy at 298.15 K (Hartree): -424.277231
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1998.950627297
Atomization energy at 298.15 K (kcal/mol): -2012.7633554051
Atomization enthalpy at 298.15 K (kcal/mol): -2024.618255433
Atomization free energy at 298.15 K (kcal/mol): -1856.061180416