Molecule SMILES: COC1OCC(=O)C=C1
Rotational constants A, B, C (GHz): 4.46117, 1.03911, 0.87132
Dipole moment mu (Debye): 3.0709
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1291.9712
Zero-point vibrational energy (Hartree): 0.135112
Internal energy at 0 K (Hartree): -458.973163
Internal energy at 298.15 K (Hartree): -458.964699
Enthalpy at 298.15 K (Hartree): -458.963755
Free energy at 298.15 K (Hartree): -459.006715
Heat capacity at 298.15 K (cal/mol K): 30.733
Atomization energy at 0 K (kcal/mol): -1692.1470444901
Atomization energy at 298.15 K (kcal/mol): -1701.944970016
Atomization enthalpy at 298.15 K (kcal/mol): -1711.427886024
Atomization free energy at 298.15 K (kcal/mol): -1576.805242709