Molecule SMILES: CC1COC2(CC2)C=C1
Rotational constants A, B, C (GHz): 3.86984, 1.1483, 1.0061
Dipole moment mu (Debye): 0.9938
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1266.7725
Zero-point vibrational energy (Hartree): 0.183088
Internal energy at 0 K (Hartree): -387.088773
Internal energy at 298.15 K (Hartree): -387.080372
Enthalpy at 298.15 K (Hartree): -387.079428
Free energy at 298.15 K (Hartree): -387.121482
Heat capacity at 298.15 K (cal/mol K): 33.535
Atomization energy at 0 K (kcal/mol): -2037.3598256781
Atomization energy at 298.15 K (kcal/mol): -2050.752750265
Atomization enthalpy at 298.15 K (kcal/mol): -2062.607650293
Atomization free energy at 298.15 K (kcal/mol): -1895.25915761