Molecule SMILES: CCC1OC2CC2C1C
Rotational constants A, B, C (GHz): 2.29528, 1.47268, 1.10122
Dipole moment mu (Debye): 1.4047
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1231.9931
Zero-point vibrational energy (Hartree): 0.206144
Internal energy at 0 K (Hartree): -388.286013
Internal energy at 298.15 K (Hartree): -388.276855
Enthalpy at 298.15 K (Hartree): -388.27591
Free energy at 298.15 K (Hartree): -388.31974
Heat capacity at 298.15 K (cal/mol K): 35.642
Atomization energy at 0 K (kcal/mol): -2160.7870809241
Atomization energy at 298.15 K (kcal/mol): -2175.482086686
Atomization enthalpy at 298.15 K (kcal/mol): -2188.522351215
Atomization free energy at 298.15 K (kcal/mol): -2005.954255246