Molecule SMILES: C1C=CCOC(=O)O1
Rotational constants A, B, C (GHz): 3.64862, 2.0692, 1.4632
Dipole moment mu (Debye): 5.6552
Isotropic polarizability alpha (Bohr^3): 59.4
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 823.265
Zero-point vibrational energy (Hartree): 0.108062
Internal energy at 0 K (Hartree): -419.698105
Internal energy at 298.15 K (Hartree): -419.691289
Enthalpy at 298.15 K (Hartree): -419.690345
Free energy at 298.15 K (Hartree): -419.729591
Heat capacity at 298.15 K (cal/mol K): 24.842
Atomization energy at 0 K (kcal/mol): -1423.7363448301
Atomization energy at 298.15 K (kcal/mol): -1431.902119447
Atomization enthalpy at 298.15 K (kcal/mol): -1439.606674949
Atomization free energy at 298.15 K (kcal/mol): -1329.5961896321