Molecule SMILES: CC1CC2CC2O1
Rotational constants A, B, C (GHz): 5.53741, 2.28849, 1.94851
Dipole moment mu (Debye): 1.3933
Isotropic polarizability alpha (Bohr^3): 63.51
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 718.7505
Zero-point vibrational energy (Hartree): 0.149431
Internal energy at 0 K (Hartree): -309.711894
Internal energy at 298.15 K (Hartree): -309.70544
Enthalpy at 298.15 K (Hartree): -309.704496
Free energy at 298.15 K (Hartree): -309.742044
Heat capacity at 298.15 K (cal/mol K): 25.134
Atomization energy at 0 K (kcal/mol): -1608.903583077
Atomization energy at 298.15 K (kcal/mol): -1619.9628016931
Atomization enthalpy at 298.15 K (kcal/mol): -1629.446972719
Atomization free energy at 298.15 K (kcal/mol): -1496.8223180601