Molecule SMILES: OC(C=O)C1OCC=C1
Rotational constants A, B, C (GHz): 2.98727, 1.19063, 1.12397
Dipole moment mu (Debye): 2.2559
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1146.3605
Zero-point vibrational energy (Hartree): 0.13467
Internal energy at 0 K (Hartree): -458.966591
Internal energy at 298.15 K (Hartree): -458.958109
Enthalpy at 298.15 K (Hartree): -458.957165
Free energy at 298.15 K (Hartree): -459.000448
Heat capacity at 298.15 K (cal/mol K): 30.756
Atomization energy at 0 K (kcal/mol): -1688.0230553421
Atomization energy at 298.15 K (kcal/mol): -1697.809685706
Atomization enthalpy at 298.15 K (kcal/mol): -1707.292601714
Atomization free energy at 298.15 K (kcal/mol): -1572.872643806