Molecule SMILES: COC12CC1CCC2O
Rotational constants A, B, C (GHz): 2.43811, 1.56047, 1.14875
Dipole moment mu (Debye): 1.5648
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1144.3252
Zero-point vibrational energy (Hartree): 0.182649
Internal energy at 0 K (Hartree): -424.213531
Internal energy at 298.15 K (Hartree): -424.204561
Enthalpy at 298.15 K (Hartree): -424.203616
Free energy at 298.15 K (Hartree): -424.246811
Heat capacity at 298.15 K (cal/mol K): 34.654
Atomization energy at 0 K (kcal/mol): -1978.9707407371
Atomization energy at 298.15 K (kcal/mol): -1992.0059851941
Atomization enthalpy at 298.15 K (kcal/mol): -2003.860257713
Atomization free energy at 298.15 K (kcal/mol): -1836.9723566361