Molecule SMILES: CC1CCC2OC12C
Rotational constants A, B, C (GHz): 2.57093, 2.41786, 1.54922
Dipole moment mu (Debye): 1.7884
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 912.0085
Zero-point vibrational energy (Hartree): 0.17736
Internal energy at 0 K (Hartree): -349.018501
Internal energy at 298.15 K (Hartree): -349.010533
Enthalpy at 298.15 K (Hartree): -349.009588
Free energy at 298.15 K (Hartree): -349.050238
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -1897.1115641781
Atomization energy at 298.15 K (kcal/mol): -1909.8870199091
Atomization enthalpy at 298.15 K (kcal/mol): -1921.148923932
Atomization free energy at 298.15 K (kcal/mol): -1763.528075767