Molecule SMILES: CC1C2OC2C1C1CC1
Rotational constants A, B, C (GHz): 2.8403, 1.29629, 1.04104
Dipole moment mu (Debye): 1.6697
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1226.1931
Zero-point vibrational energy (Hartree): 0.182195
Internal energy at 0 K (Hartree): -387.038585
Internal energy at 298.15 K (Hartree): -387.029957
Enthalpy at 298.15 K (Hartree): -387.029013
Free energy at 298.15 K (Hartree): -387.072109
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -2005.8664039861
Atomization energy at 298.15 K (kcal/mol): -2019.1168840301
Atomization enthalpy at 298.15 K (kcal/mol): -2030.971784058
Atomization free energy at 298.15 K (kcal/mol): -1864.277155753