Molecule SMILES: CC1OC2(C)CC2C=C1
Rotational constants A, B, C (GHz): 2.54734, 1.57024, 1.24461
Dipole moment mu (Debye): 0.8619
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1120.1306
Zero-point vibrational energy (Hartree): 0.182099
Internal energy at 0 K (Hartree): -387.088684
Internal energy at 298.15 K (Hartree): -387.07995
Enthalpy at 298.15 K (Hartree): -387.079005
Free energy at 298.15 K (Hartree): -387.121627
Heat capacity at 298.15 K (cal/mol K): 34.486
Atomization energy at 0 K (kcal/mol): -2037.3039773771
Atomization energy at 298.15 K (kcal/mol): -2050.487941467
Atomization enthalpy at 298.15 K (kcal/mol): -2062.342213986
Atomization free energy at 298.15 K (kcal/mol): -1895.350146415