Molecule SMILES: OCC(=O)C1CCCO1
Rotational constants A, B, C (GHz): 3.90759, 0.95065, 0.88298
Dipole moment mu (Debye): 3.3213
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1363.4311
Zero-point vibrational energy (Hartree): 0.159109
Internal energy at 0 K (Hartree): -460.178682
Internal energy at 298.15 K (Hartree): -460.169695
Enthalpy at 298.15 K (Hartree): -460.168751
Free energy at 298.15 K (Hartree): -460.213808
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1820.7694467471
Atomization energy at 298.15 K (kcal/mol): -1832.016290554
Atomization enthalpy at 298.15 K (kcal/mol): -1842.685198572
Atomization free energy at 298.15 K (kcal/mol): -1693.04438236