Molecule SMILES: CCC12CC1CC2OC
Rotational constants A, B, C (GHz): 2.11632, 1.40959, 1.00072
Dipole moment mu (Debye): 1.0187
Isotropic polarizability alpha (Bohr^3): 86.56
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1317.6125
Zero-point vibrational energy (Hartree): 0.204707
Internal energy at 0 K (Hartree): -388.260411
Internal energy at 298.15 K (Hartree): -388.250595
Enthalpy at 298.15 K (Hartree): -388.249651
Free energy at 298.15 K (Hartree): -388.295234
Heat capacity at 298.15 K (cal/mol K): 36.579
Atomization energy at 0 K (kcal/mol): -2144.721595506
Atomization energy at 298.15 K (kcal/mol): -2159.0037003461
Atomization enthalpy at 298.15 K (kcal/mol): -2172.044592384
Atomization free energy at 298.15 K (kcal/mol): -1990.5765196921