Molecule SMILES: CCC1C2CC1COC2
Rotational constants A, B, C (GHz): 3.21104, 1.15703, 1.07124
Dipole moment mu (Debye): 1.438
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1268.2207
Zero-point vibrational energy (Hartree): 0.208039
Internal energy at 0 K (Hartree): -388.284062
Internal energy at 298.15 K (Hartree): -388.275631
Enthalpy at 298.15 K (Hartree): -388.274687
Free energy at 298.15 K (Hartree): -388.316998
Heat capacity at 298.15 K (cal/mol K): 33.326
Atomization energy at 0 K (kcal/mol): -2159.5628108651
Atomization energy at 298.15 K (kcal/mol): -2174.7140156701
Atomization enthalpy at 298.15 K (kcal/mol): -2187.754907708
Atomization free energy at 298.15 K (kcal/mol): -2004.2336255681