Molecule SMILES: CC1C=CCC1C1CO1
Rotational constants A, B, C (GHz): 2.83577, 1.35641, 1.07059
Dipole moment mu (Debye): 1.604
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1189.7953
Zero-point vibrational energy (Hartree): 0.18316
Internal energy at 0 K (Hartree): -387.079671
Internal energy at 298.15 K (Hartree): -387.071076
Enthalpy at 298.15 K (Hartree): -387.070132
Free energy at 298.15 K (Hartree): -387.113034
Heat capacity at 298.15 K (cal/mol K): 32.986
Atomization energy at 0 K (kcal/mol): -2031.6482387601
Atomization energy at 298.15 K (kcal/mol): -2044.9194266011
Atomization enthalpy at 298.15 K (kcal/mol): -2056.774326629
Atomization free energy at 298.15 K (kcal/mol): -1889.9579615781