Molecule SMILES: COC1CCC=C1
Rotational constants A, B, C (GHz): 6.25773, 1.8434, 1.52188
Dipole moment mu (Debye): 1.0223
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 834.7936
Zero-point vibrational energy (Hartree): 0.14899
Internal energy at 0 K (Hartree): -309.719198
Internal energy at 298.15 K (Hartree): -309.712068
Enthalpy at 298.15 K (Hartree): -309.711124
Free energy at 298.15 K (Hartree): -309.750626
Heat capacity at 298.15 K (cal/mol K): 25.897
Atomization energy at 0 K (kcal/mol): -1613.486908813
Atomization energy at 298.15 K (kcal/mol): -1624.121931345
Atomization enthalpy at 298.15 K (kcal/mol): -1633.606102371
Atomization free energy at 298.15 K (kcal/mol): -1502.207600298