Molecule SMILES: C1C(=O)CC2=C1COC2
Rotational constants A, B, C (GHz): 4.358, 1.1607, 0.93792
Dipole moment mu (Debye): 0.8939
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1194.4397
Zero-point vibrational energy (Hartree): 0.1368
Internal energy at 0 K (Hartree): -421.858244
Internal energy at 298.15 K (Hartree): -421.850644
Enthalpy at 298.15 K (Hartree): -421.849699
Free energy at 298.15 K (Hartree): -421.890838
Heat capacity at 298.15 K (cal/mol K): 28.466
Atomization energy at 0 K (kcal/mol): -1756.7101904821
Atomization energy at 298.15 K (kcal/mol): -1767.050911293
Atomization enthalpy at 298.15 K (kcal/mol): -1776.533199792
Atomization free energy at 298.15 K (kcal/mol): -1641.023258751