Molecule SMILES: CC1=C(C)C2OC1C=C2
Rotational constants A, B, C (GHz): 2.41185, 1.80609, 1.3588
Dipole moment mu (Debye): 1.9207
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1033.8586
Zero-point vibrational energy (Hartree): 0.159132
Internal energy at 0 K (Hartree): -385.875986
Internal energy at 298.15 K (Hartree): -385.867897
Enthalpy at 298.15 K (Hartree): -385.866953
Free energy at 298.15 K (Hartree): -385.908216
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -1904.1766880091
Atomization energy at 298.15 K (kcal/mol): -1915.9882899161
Atomization enthalpy at 298.15 K (kcal/mol): -1926.657197934
Atomization free energy at 298.15 K (kcal/mol): -1775.146404902