Molecule SMILES: CC1C2OC1(C)C=C2
Rotational constants A, B, C (GHz): 2.95352, 2.45845, 1.7667
Dipole moment mu (Debye): 1.6941
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 823.2794
Zero-point vibrational energy (Hartree): 0.153105
Internal energy at 0 K (Hartree): -347.766873
Internal energy at 298.15 K (Hartree): -347.75952
Enthalpy at 298.15 K (Hartree): -347.758576
Free energy at 298.15 K (Hartree): -347.797763
Heat capacity at 298.15 K (cal/mol K): 29.441
Atomization energy at 0 K (kcal/mol): -1739.55534944
Atomization energy at 298.15 K (kcal/mol): -1750.939617718
Atomization enthalpy at 298.15 K (kcal/mol): -1761.01615724
Atomization free energy at 298.15 K (kcal/mol): -1618.811322678