Molecule SMILES: OCC1CC(O1)C=O
Rotational constants A, B, C (GHz): 6.63987, 1.05134, 0.96813
Dipole moment mu (Debye): 1.3214
Isotropic polarizability alpha (Bohr^3): 61.36
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1159.6378
Zero-point vibrational energy (Hartree): 0.128836
Internal energy at 0 K (Hartree): -420.85711
Internal energy at 298.15 K (Hartree): -420.848881
Enthalpy at 298.15 K (Hartree): -420.847937
Free energy at 298.15 K (Hartree): -420.891016
Heat capacity at 298.15 K (cal/mol K): 28.57
Atomization energy at 0 K (kcal/mol): -1523.170793461
Atomization energy at 298.15 K (kcal/mol): -1532.227003349
Atomization enthalpy at 298.15 K (kcal/mol): -1541.117550861
Atomization free energy at 298.15 K (kcal/mol): -1417.178248271