Molecule SMILES: COCCCC1CC1O
Rotational constants A, B, C (GHz): 5.07831, 0.51801, 0.49614
Dipole moment mu (Debye): 1.0948
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 2257.6695
Zero-point vibrational energy (Hartree): 0.203664
Internal energy at 0 K (Hartree): -425.395888
Internal energy at 298.15 K (Hartree): -425.385044
Enthalpy at 298.15 K (Hartree): -425.3841
Free energy at 298.15 K (Hartree): -425.433113
Heat capacity at 298.15 K (cal/mol K): 38.374
Atomization energy at 0 K (kcal/mol): -2093.0587795361
Atomization energy at 298.15 K (kcal/mol): -2106.6951776151
Atomization enthalpy at 298.15 K (kcal/mol): -2119.736069653
Atomization free energy at 298.15 K (kcal/mol): -1940.164956668