Molecule SMILES: CC1OC2CCC=CC12
Rotational constants A, B, C (GHz): 2.53784, 1.63779, 1.32863
Dipole moment mu (Debye): 1.3174
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1071.7054
Zero-point vibrational energy (Hartree): 0.184547
Internal energy at 0 K (Hartree): -387.100106
Internal energy at 298.15 K (Hartree): -387.092079
Enthalpy at 298.15 K (Hartree): -387.091135
Free energy at 298.15 K (Hartree): -387.132574
Heat capacity at 298.15 K (cal/mol K): 31.822
Atomization energy at 0 K (kcal/mol): -2044.471385175
Atomization energy at 298.15 K (kcal/mol): -2058.098998128
Atomization enthalpy at 298.15 K (kcal/mol): -2069.953898156
Atomization free energy at 298.15 K (kcal/mol): -1902.219487438