Molecule SMILES: C1CC1CC2=CCOC2
Rotational constants A, B, C (GHz): 4.45313, 0.8584, 0.76225
Dipole moment mu (Debye): 1.8531
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1530.3003
Zero-point vibrational energy (Hartree): 0.183033
Internal energy at 0 K (Hartree): -387.079446
Internal energy at 298.15 K (Hartree): -387.070582
Enthalpy at 298.15 K (Hartree): -387.069638
Free energy at 298.15 K (Hartree): -387.114153
Heat capacity at 298.15 K (cal/mol K): 32.693
Atomization energy at 0 K (kcal/mol): -2031.5070492351
Atomization energy at 298.15 K (kcal/mol): -2044.6094371551
Atomization enthalpy at 298.15 K (kcal/mol): -2056.464337183
Atomization free energy at 298.15 K (kcal/mol): -1890.6601441491