Molecule SMILES: C1CC2(CCC=C2)CO1
Rotational constants A, B, C (GHz): 3.67709, 1.17056, 1.13904
Dipole moment mu (Debye): 1.5574
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1181.1176
Zero-point vibrational energy (Hartree): 0.185203
Internal energy at 0 K (Hartree): -387.107404
Internal energy at 298.15 K (Hartree): -387.09946
Enthalpy at 298.15 K (Hartree): -387.098516
Free energy at 298.15 K (Hartree): -387.141203
Heat capacity at 298.15 K (cal/mol K): 30.963
Atomization energy at 0 K (kcal/mol): -2049.050945857
Atomization energy at 298.15 K (kcal/mol): -2062.7306420571
Atomization enthalpy at 298.15 K (kcal/mol): -2074.585542085
Atomization free energy at 298.15 K (kcal/mol): -1907.6342625991