Molecule SMILES: C1COC(=O)C=CCO1
Rotational constants A, B, C (GHz): 2.64386, 1.62734, 1.17456
Dipole moment mu (Debye): 2.3336
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1042.063
Zero-point vibrational energy (Hartree): 0.136992
Internal energy at 0 K (Hartree): -458.969956
Internal energy at 298.15 K (Hartree): -458.962064
Enthalpy at 298.15 K (Hartree): -458.96112
Free energy at 298.15 K (Hartree): -459.002995
Heat capacity at 298.15 K (cal/mol K): 29.497
Atomization energy at 0 K (kcal/mol): -1690.1346231271
Atomization energy at 298.15 K (kcal/mol): -1700.2914838011
Atomization enthalpy at 298.15 K (kcal/mol): -1709.774399809
Atomization free energy at 298.15 K (kcal/mol): -1574.470909229