Molecule SMILES: OC1(CC1C1CN1)C#C
Rotational constants A, B, C (GHz): 3.36215, 0.94662, 0.92221
Dipole moment mu (Debye): 2.1894
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1347.9067
Zero-point vibrational energy (Hartree): 0.145697
Internal energy at 0 K (Hartree): -401.86077
Internal energy at 298.15 K (Hartree): -401.851592
Enthalpy at 298.15 K (Hartree): -401.850648
Free energy at 298.15 K (Hartree): -401.894882
Heat capacity at 298.15 K (cal/mol K): 34.597
Atomization energy at 0 K (kcal/mol): -1746.0243397211
Atomization energy at 298.15 K (kcal/mol): -1756.263404074
Atomization enthalpy at 298.15 K (kcal/mol): -1766.339316087
Atomization free energy at 298.15 K (kcal/mol): -1624.552402519