Molecule SMILES: COC1C2CC2CC1O
Rotational constants A, B, C (GHz): 2.75232, 1.40271, 1.17768
Dipole moment mu (Debye): 2.0887
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1147.3774
Zero-point vibrational energy (Hartree): 0.18376
Internal energy at 0 K (Hartree): -424.213565
Internal energy at 298.15 K (Hartree): -424.204997
Enthalpy at 298.15 K (Hartree): -424.204052
Free energy at 298.15 K (Hartree): -424.24666
Heat capacity at 298.15 K (cal/mol K): 33.375
Atomization energy at 0 K (kcal/mol): -1978.9920760431
Atomization energy at 298.15 K (kcal/mol): -1992.279579118
Atomization enthalpy at 298.15 K (kcal/mol): -2004.133851637
Atomization free energy at 298.15 K (kcal/mol): -1836.8776027771