Molecule SMILES: CC1C2C1C1CCC2O1
Rotational constants A, B, C (GHz): 3.23853, 1.39788, 1.37611
Dipole moment mu (Debye): 1.5502
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1070.2808
Zero-point vibrational energy (Hartree): 0.185941
Internal energy at 0 K (Hartree): -387.084774
Internal energy at 298.15 K (Hartree): -387.077578
Enthalpy at 298.15 K (Hartree): -387.076634
Free energy at 298.15 K (Hartree): -387.115935
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -2034.850417187
Atomization energy at 298.15 K (kcal/mol): -2048.9994901191
Atomization enthalpy at 298.15 K (kcal/mol): -2060.854390147
Atomization free energy at 298.15 K (kcal/mol): -1891.7783651871