Molecule SMILES: CCCC12OC1CC2O
Rotational constants A, B, C (GHz): 3.07592, 1.02936, 0.8918
Dipole moment mu (Debye): 1.8123
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1405.6848
Zero-point vibrational energy (Hartree): 0.181217
Internal energy at 0 K (Hartree): -424.197338
Internal energy at 298.15 K (Hartree): -424.187929
Enthalpy at 298.15 K (Hartree): -424.186985
Free energy at 298.15 K (Hartree): -424.231991
Heat capacity at 298.15 K (cal/mol K): 35.192
Atomization energy at 0 K (kcal/mol): -1968.8094875001
Atomization energy at 298.15 K (kcal/mol): -1981.569255506
Atomization enthalpy at 298.15 K (kcal/mol): -1993.424155534
Atomization free energy at 298.15 K (kcal/mol): -1827.672673256