Molecule SMILES: CC1OC(C)C(C)=C1
Rotational constants A, B, C (GHz): 3.05996, 1.74507, 1.28148
Dipole moment mu (Debye): 1.5606
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1039.7917
Zero-point vibrational energy (Hartree): 0.175717
Internal energy at 0 K (Hartree): -349.028927
Internal energy at 298.15 K (Hartree): -349.020107
Enthalpy at 298.15 K (Hartree): -349.019163
Free energy at 298.15 K (Hartree): -349.062025
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -1903.653973012
Atomization energy at 298.15 K (kcal/mol): -1915.894791075
Atomization enthalpy at 298.15 K (kcal/mol): -1927.157322607
Atomization free energy at 298.15 K (kcal/mol): -1770.92452435