Molecule SMILES: O=CCC1CC1C1CO1
Rotational constants A, B, C (GHz): 3.75854, 0.84412, 0.76881
Dipole moment mu (Debye): 4.1366
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1489.8542
Zero-point vibrational energy (Hartree): 0.157579
Internal energy at 0 K (Hartree): -422.99539
Internal energy at 298.15 K (Hartree): -422.986295
Enthalpy at 298.15 K (Hartree): -422.985351
Free energy at 298.15 K (Hartree): -423.030542
Heat capacity at 298.15 K (cal/mol K): 32.559
Atomization energy at 0 K (kcal/mol): -1842.4279198821
Atomization energy at 298.15 K (kcal/mol): -1853.6076202261
Atomization enthalpy at 298.15 K (kcal/mol): -1864.276528244
Atomization free energy at 298.15 K (kcal/mol): -1714.9751944011