Molecule SMILES: OCC1OC2CC2C1=O
Rotational constants A, B, C (GHz): 2.50689, 1.49093, 1.09287
Dipole moment mu (Debye): 3.3831
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1109.0446
Zero-point vibrational energy (Hartree): 0.135754
Internal energy at 0 K (Hartree): -458.95817
Internal energy at 298.15 K (Hartree): -458.950093
Enthalpy at 298.15 K (Hartree): -458.949149
Free energy at 298.15 K (Hartree): -458.991272
Heat capacity at 298.15 K (cal/mol K): 30.393
Atomization energy at 0 K (kcal/mol): -1682.7388020531
Atomization energy at 298.15 K (kcal/mol): -1692.779573562
Atomization enthalpy at 298.15 K (kcal/mol): -1702.26248957
Atomization free energy at 298.15 K (kcal/mol): -1567.114621222