Molecule SMILES: OCCCC1COC1=O
Rotational constants A, B, C (GHz): 3.76729, 0.72658, 0.63831
Dipole moment mu (Debye): 4.6667
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1710.3306
Zero-point vibrational energy (Hartree): 0.158532
Internal energy at 0 K (Hartree): -460.182959
Internal energy at 298.15 K (Hartree): -460.173422
Enthalpy at 298.15 K (Hartree): -460.172478
Free energy at 298.15 K (Hartree): -460.218632
Heat capacity at 298.15 K (cal/mol K): 33.318
Atomization energy at 0 K (kcal/mol): -1823.4533027401
Atomization energy at 298.15 K (kcal/mol): -1834.3550165971
Atomization enthalpy at 298.15 K (kcal/mol): -1845.0239246151
Atomization free energy at 298.15 K (kcal/mol): -1696.071485776