Molecule SMILES: CC1CC2OC1(C)C=C2
Rotational constants A, B, C (GHz): 2.43317, 1.92051, 1.41668
Dipole moment mu (Debye): 1.4887
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1016.4943
Zero-point vibrational energy (Hartree): 0.183657
Internal energy at 0 K (Hartree): -387.102185
Internal energy at 298.15 K (Hartree): -387.094217
Enthalpy at 298.15 K (Hartree): -387.093273
Free energy at 298.15 K (Hartree): -387.13393
Heat capacity at 298.15 K (cal/mol K): 32.902
Atomization energy at 0 K (kcal/mol): -2045.7759763861
Atomization energy at 298.15 K (kcal/mol): -2059.4406123701
Atomization enthalpy at 298.15 K (kcal/mol): -2071.295512398
Atomization free energy at 298.15 K (kcal/mol): -1903.0703896421