Molecule SMILES: OC12CN(C1)C(C2)C#C
Rotational constants A, B, C (GHz): 3.70842, 1.22311, 1.13753
Dipole moment mu (Debye): 2.0045
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1113.1343
Zero-point vibrational energy (Hartree): 0.147971
Internal energy at 0 K (Hartree): -401.872997
Internal energy at 298.15 K (Hartree): -401.865103
Enthalpy at 298.15 K (Hartree): -401.864158
Free energy at 298.15 K (Hartree): -401.904995
Heat capacity at 298.15 K (cal/mol K): 31.836
Atomization energy at 0 K (kcal/mol): -1753.696892264
Atomization energy at 298.15 K (kcal/mol): -1764.741678173
Atomization enthalpy at 298.15 K (kcal/mol): -1774.816962677
Atomization free energy at 298.15 K (kcal/mol): -1630.898401036