Molecule SMILES: O=CCC1(CO1)C1CC1
Rotational constants A, B, C (GHz): 3.77031, 0.96842, 0.86112
Dipole moment mu (Debye): 2.6733
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1364.2331
Zero-point vibrational energy (Hartree): 0.156939
Internal energy at 0 K (Hartree): -422.998842
Internal energy at 298.15 K (Hartree): -422.989713
Enthalpy at 298.15 K (Hartree): -422.988769
Free energy at 298.15 K (Hartree): -423.033664
Heat capacity at 298.15 K (cal/mol K): 33.195
Atomization energy at 0 K (kcal/mol): -1844.5940809501
Atomization energy at 298.15 K (kcal/mol): -1855.7524459881
Atomization enthalpy at 298.15 K (kcal/mol): -1866.421354006
Atomization free energy at 298.15 K (kcal/mol): -1716.934277499