Molecule SMILES: C1CCC=C(CC1)CO
Rotational constants A, B, C (GHz): 2.82854, 1.0816, 0.85093
Dipole moment mu (Debye): 1.4643
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1430.1526
Zero-point vibrational energy (Hartree): 0.207248
Internal energy at 0 K (Hartree): -388.304223
Internal energy at 298.15 K (Hartree): -388.294859
Enthalpy at 298.15 K (Hartree): -388.293915
Free energy at 298.15 K (Hartree): -388.338419
Heat capacity at 298.15 K (cal/mol K): 35.772
Atomization energy at 0 K (kcal/mol): -2172.214019814
Atomization energy at 298.15 K (kcal/mol): -2186.779758722
Atomization enthalpy at 298.15 K (kcal/mol): -2199.82065076
Atomization free energy at 298.15 K (kcal/mol): -2017.675495857