Molecule SMILES: CC1C2CCC1OC2
Rotational constants A, B, C (GHz): 3.03633, 2.12286, 2.02622
Dipole moment mu (Debye): 1.6466
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 826.1629
Zero-point vibrational energy (Hartree): 0.180369
Internal energy at 0 K (Hartree): -349.021992
Internal energy at 298.15 K (Hartree): -349.015131
Enthalpy at 298.15 K (Hartree): -349.014187
Free energy at 298.15 K (Hartree): -349.052545
Heat capacity at 298.15 K (cal/mol K): 28.033
Atomization energy at 0 K (kcal/mol): -1899.3021980971
Atomization energy at 298.15 K (kcal/mol): -1912.7723062911
Atomization enthalpy at 298.15 K (kcal/mol): -1924.034837823
Atomization free energy at 298.15 K (kcal/mol): -1764.9757390301