Molecule SMILES: OCCC1(O)CC1CO
Rotational constants A, B, C (GHz): 2.75159, 0.80132, 0.6941
Dipole moment mu (Debye): 1.6481
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1658.7867
Zero-point vibrational energy (Hartree): 0.179292
Internal energy at 0 K (Hartree): -461.326593
Internal energy at 298.15 K (Hartree): -461.315564
Enthalpy at 298.15 K (Hartree): -461.31462
Free energy at 298.15 K (Hartree): -461.36333
Heat capacity at 298.15 K (cal/mol K): 39.165
Atomization energy at 0 K (kcal/mol): -1913.2423105321
Atomization energy at 298.15 K (kcal/mol): -1924.984886449
Atomization enthalpy at 298.15 K (kcal/mol): -1936.839786477
Atomization free energy at 298.15 K (kcal/mol): -1773.1572013721