Molecule SMILES: CN1CC(C1)OCC#C
Rotational constants A, B, C (GHz): 5.76251, 0.65597, 0.64783
Dipole moment mu (Debye): 0.7963
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1777.5944
Zero-point vibrational energy (Hartree): 0.168279
Internal energy at 0 K (Hartree): -403.068766
Internal energy at 298.15 K (Hartree): -403.058967
Enthalpy at 298.15 K (Hartree): -403.058023
Free energy at 298.15 K (Hartree): -403.104366
Heat capacity at 298.15 K (cal/mol K): 35.265
Atomization energy at 0 K (kcal/mol): -1876.201081771
Atomization energy at 298.15 K (kcal/mol): -1887.827568523
Atomization enthalpy at 298.15 K (kcal/mol): -1899.089472546
Atomization free energy at 298.15 K (kcal/mol): -1742.2919161891