Molecule SMILES: OC1CCOC1C=O
Rotational constants A, B, C (GHz): 2.92425, 2.06785, 1.49339
Dipole moment mu (Debye): 1.9742
Isotropic polarizability alpha (Bohr^3): 60.12
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 861.2282
Zero-point vibrational energy (Hartree): 0.1304
Internal energy at 0 K (Hartree): -420.881986
Internal energy at 298.15 K (Hartree): -420.874402
Enthalpy at 298.15 K (Hartree): -420.873458
Free energy at 298.15 K (Hartree): -420.914483
Heat capacity at 298.15 K (cal/mol K): 27.535
Atomization energy at 0 K (kcal/mol): -1538.780707345
Atomization energy at 298.15 K (kcal/mol): -1548.241660538
Atomization enthalpy at 298.15 K (kcal/mol): -1557.13220805
Atomization free energy at 298.15 K (kcal/mol): -1431.9040019741