Molecule SMILES: CC1(C)OC2CC2C=C1
Rotational constants A, B, C (GHz): 2.90526, 1.43773, 1.29762
Dipole moment mu (Debye): 1.1196
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1105.0846
Zero-point vibrational energy (Hartree): 0.182085
Internal energy at 0 K (Hartree): -387.087794
Internal energy at 298.15 K (Hartree): -387.079223
Enthalpy at 298.15 K (Hartree): -387.078279
Free energy at 298.15 K (Hartree): -387.120334
Heat capacity at 298.15 K (cal/mol K): 34.421
Atomization energy at 0 K (kcal/mol): -2036.745494367
Atomization energy at 298.15 K (kcal/mol): -2050.031742424
Atomization enthalpy at 298.15 K (kcal/mol): -2061.886642452
Atomization free energy at 298.15 K (kcal/mol): -1894.538777278