Molecule SMILES: O=CCCC1OC1C=O
Rotational constants A, B, C (GHz): 4.2205, 0.63334, 0.58099
Dipole moment mu (Debye): 0.9535
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1810.2931
Zero-point vibrational energy (Hartree): 0.132128
Internal energy at 0 K (Hartree): -458.953397
Internal energy at 298.15 K (Hartree): -458.943827
Enthalpy at 298.15 K (Hartree): -458.942883
Free energy at 298.15 K (Hartree): -458.990006
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -1679.7437015961
Atomization energy at 298.15 K (kcal/mol): -1688.8476021681
Atomization enthalpy at 298.15 K (kcal/mol): -1698.330518176
Atomization free energy at 298.15 K (kcal/mol): -1566.3201948281