Molecule SMILES: CC1=CC2OCC2C1=O
Rotational constants A, B, C (GHz): 2.93606, 1.53523, 1.1422
Dipole moment mu (Debye): 1.8338
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1074.8611
Zero-point vibrational energy (Hartree): 0.136416
Internal energy at 0 K (Hartree): -421.84581
Internal energy at 298.15 K (Hartree): -421.837893
Enthalpy at 298.15 K (Hartree): -421.836948
Free energy at 298.15 K (Hartree): -421.878689
Heat capacity at 298.15 K (cal/mol K): 29.269
Atomization energy at 0 K (kcal/mol): -1748.907743576
Atomization energy at 298.15 K (kcal/mol): -1759.049544034
Atomization enthalpy at 298.15 K (kcal/mol): -1768.531832533
Atomization free energy at 298.15 K (kcal/mol): -1633.39965191