Molecule SMILES: COC1CCC=C1CO
Rotational constants A, B, C (GHz): 1.82482, 1.49156, 0.86559
Dipole moment mu (Debye): 0.9959
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1367.117
Zero-point vibrational energy (Hartree): 0.182001
Internal energy at 0 K (Hartree): -424.222358
Internal energy at 298.15 K (Hartree): -424.212647
Enthalpy at 298.15 K (Hartree): -424.211702
Free energy at 298.15 K (Hartree): -424.25736
Heat capacity at 298.15 K (cal/mol K): 35.257
Atomization energy at 0 K (kcal/mol): -1984.5097626801
Atomization energy at 298.15 K (kcal/mol): -1997.080022968
Atomization enthalpy at 298.15 K (kcal/mol): -2008.934295487
Atomization free energy at 298.15 K (kcal/mol): -1843.591949077