Molecule SMILES: CC1COC2=C1OC=C2
Rotational constants A, B, C (GHz): 2.97871, 1.63919, 1.11097
Dipole moment mu (Debye): 0.9431
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1071.6267
Zero-point vibrational energy (Hartree): 0.137671
Internal energy at 0 K (Hartree): -421.840206
Internal energy at 298.15 K (Hartree): -421.832706
Enthalpy at 298.15 K (Hartree): -421.831762
Free energy at 298.15 K (Hartree): -421.872462
Heat capacity at 298.15 K (cal/mol K): 28.693
Atomization energy at 0 K (kcal/mol): -1745.3911831401
Atomization energy at 298.15 K (kcal/mol): -1755.794654851
Atomization enthalpy at 298.15 K (kcal/mol): -1765.2775708591
Atomization free energy at 298.15 K (kcal/mol): -1629.492153367