Molecule SMILES: CC1C2OC1C(C)=C2
Rotational constants A, B, C (GHz): 4.30392, 1.63507, 1.50801
Dipole moment mu (Debye): 1.8888
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 930.3778
Zero-point vibrational energy (Hartree): 0.153587
Internal energy at 0 K (Hartree): -347.765812
Internal energy at 298.15 K (Hartree): -347.758403
Enthalpy at 298.15 K (Hartree): -347.757459
Free energy at 298.15 K (Hartree): -347.797044
Heat capacity at 298.15 K (cal/mol K): 28.937
Atomization energy at 0 K (kcal/mol): -1738.889562391
Atomization energy at 298.15 K (kcal/mol): -1750.238690165
Atomization enthalpy at 298.15 K (kcal/mol): -1760.315229687
Atomization free energy at 298.15 K (kcal/mol): -1618.3601437071