Molecule SMILES: COCCC1CCCO1
Rotational constants A, B, C (GHz): 5.04922, 0.65858, 0.6086
Dipole moment mu (Debye): 1.3868
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1898.0651
Zero-point vibrational energy (Hartree): 0.205617
Internal energy at 0 K (Hartree): -425.426061
Internal energy at 298.15 K (Hartree): -425.415962
Enthalpy at 298.15 K (Hartree): -425.415018
Free energy at 298.15 K (Hartree): -425.462806
Heat capacity at 298.15 K (cal/mol K): 35.55
Atomization energy at 0 K (kcal/mol): -2111.9926085931
Atomization energy at 298.15 K (kcal/mol): -2126.096500877
Atomization enthalpy at 298.15 K (kcal/mol): -2139.137392915
Atomization free energy at 298.15 K (kcal/mol): -1958.7975814051