Molecule SMILES: OC1CCC11NC1C#C
Rotational constants A, B, C (GHz): 2.84421, 1.27993, 1.07252
Dipole moment mu (Debye): 2.8834
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1171.928
Zero-point vibrational energy (Hartree): 0.146456
Internal energy at 0 K (Hartree): -401.87199
Internal energy at 298.15 K (Hartree): -401.863288
Enthalpy at 298.15 K (Hartree): -401.862344
Free energy at 298.15 K (Hartree): -401.905369
Heat capacity at 298.15 K (cal/mol K): 33.438
Atomization energy at 0 K (kcal/mol): -1753.064990701
Atomization energy at 298.15 K (kcal/mol): -1763.602749338
Atomization enthalpy at 298.15 K (kcal/mol): -1773.678661351
Atomization free energy at 298.15 K (kcal/mol): -1631.133089402