Molecule SMILES: OC1C2OC2C=C1C=O
Rotational constants A, B, C (GHz): 3.28304, 1.44972, 1.10756
Dipole moment mu (Debye): 3.8784
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0822
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1042.4117
Zero-point vibrational energy (Hartree): 0.112297
Internal energy at 0 K (Hartree): -457.749858
Internal energy at 298.15 K (Hartree): -457.742381
Enthalpy at 298.15 K (Hartree): -457.741437
Free energy at 298.15 K (Hartree): -457.781912
Heat capacity at 298.15 K (cal/mol K): 28.267
Atomization energy at 0 K (kcal/mol): -1552.3637671591
Atomization energy at 298.15 K (kcal/mol): -1561.00393858
Atomization enthalpy at 298.15 K (kcal/mol): -1569.300862578
Atomization free energy at 298.15 K (kcal/mol): -1449.452918668