Molecule SMILES: OCC1CCC1(O)C=O
Rotational constants A, B, C (GHz): 2.42074, 1.10096, 1.05941
Dipole moment mu (Debye): 2.7973
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1259.0897
Zero-point vibrational energy (Hartree): 0.156216
Internal energy at 0 K (Hartree): -460.148491
Internal energy at 298.15 K (Hartree): -460.138512
Enthalpy at 298.15 K (Hartree): -460.137568
Free energy at 298.15 K (Hartree): -460.18399
Heat capacity at 298.15 K (cal/mol K): 35.603
Atomization energy at 0 K (kcal/mol): -1801.8243225281
Atomization energy at 298.15 K (kcal/mol): -1812.448677407
Atomization enthalpy at 298.15 K (kcal/mol): -1823.117585425
Atomization free energy at 298.15 K (kcal/mol): -1674.3333189981