Molecule SMILES: OC1CCN2CC12C#C
Rotational constants A, B, C (GHz): 2.43855, 1.58841, 1.18929
Dipole moment mu (Debye): 2.4597
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1084.8323
Zero-point vibrational energy (Hartree): 0.147289
Internal energy at 0 K (Hartree): -401.889423
Internal energy at 298.15 K (Hartree): -401.880975
Enthalpy at 298.15 K (Hartree): -401.880031
Free energy at 298.15 K (Hartree): -401.922172
Heat capacity at 298.15 K (cal/mol K): 32.84
Atomization energy at 0 K (kcal/mol): -1764.004355098
Atomization energy at 298.15 K (kcal/mol): -1774.701501021
Atomization enthalpy at 298.15 K (kcal/mol): -1784.777413034
Atomization free energy at 298.15 K (kcal/mol): -1641.677123129