Molecule SMILES: CC1OCC(=O)C1O
Rotational constants A, B, C (GHz): 2.68247, 2.28275, 1.52506
Dipole moment mu (Debye): 0.9093
Isotropic polarizability alpha (Bohr^3): 60.18
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 851.8234
Zero-point vibrational energy (Hartree): 0.129545
Internal energy at 0 K (Hartree): -420.894152
Internal energy at 298.15 K (Hartree): -420.886412
Enthalpy at 298.15 K (Hartree): -420.885467
Free energy at 298.15 K (Hartree): -420.926075
Heat capacity at 298.15 K (cal/mol K): 28.744
Atomization energy at 0 K (kcal/mol): -1546.4149818391
Atomization energy at 298.15 K (kcal/mol): -1555.7780436281
Atomization enthalpy at 298.15 K (kcal/mol): -1564.667963631
Atomization free energy at 298.15 K (kcal/mol): -1439.178086302