Molecule SMILES: COCCC1CCC1O
Rotational constants A, B, C (GHz): 3.53489, 0.71177, 0.63859
Dipole moment mu (Debye): 1.8509
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1827.7081
Zero-point vibrational energy (Hartree): 0.204273
Internal energy at 0 K (Hartree): -425.400362
Internal energy at 298.15 K (Hartree): -425.389893
Enthalpy at 298.15 K (Hartree): -425.388949
Free energy at 298.15 K (Hartree): -425.436659
Heat capacity at 298.15 K (cal/mol K): 37.535
Atomization energy at 0 K (kcal/mol): -2095.866254802
Atomization energy at 298.15 K (kcal/mol): -2109.737968756
Atomization enthalpy at 298.15 K (kcal/mol): -2122.778860794
Atomization free energy at 298.15 K (kcal/mol): -1942.390103582