Molecule SMILES: OCC1CC(CO)C1O
Rotational constants A, B, C (GHz): 2.15012, 1.11367, 0.91057
Dipole moment mu (Debye): 1.2255
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1371.3457
Zero-point vibrational energy (Hartree): 0.181133
Internal energy at 0 K (Hartree): -461.330022
Internal energy at 298.15 K (Hartree): -461.319735
Enthalpy at 298.15 K (Hartree): -461.318791
Free energy at 298.15 K (Hartree): -461.36563
Heat capacity at 298.15 K (cal/mol K): 37.338
Atomization energy at 0 K (kcal/mol): -1915.3940388931
Atomization energy at 298.15 K (kcal/mol): -1927.6022264881
Atomization enthalpy at 298.15 K (kcal/mol): -1939.457126516
Atomization free energy at 298.15 K (kcal/mol): -1774.6004720721