Molecule SMILES: COC1CCC1CC#C
Rotational constants A, B, C (GHz): 3.36044, 0.92214, 0.77729
Dipole moment mu (Debye): 1.7083
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1509.9926
Zero-point vibrational energy (Hartree): 0.180494
Internal energy at 0 K (Hartree): -387.03692
Internal energy at 298.15 K (Hartree): -387.02699
Enthalpy at 298.15 K (Hartree): -387.026046
Free energy at 298.15 K (Hartree): -387.072292
Heat capacity at 298.15 K (cal/mol K): 36.255
Atomization energy at 0 K (kcal/mol): -2004.8216015011
Atomization energy at 298.15 K (kcal/mol): -2017.255064827
Atomization enthalpy at 298.15 K (kcal/mol): -2029.109964855
Atomization free energy at 298.15 K (kcal/mol): -1864.3919899