Molecule SMILES: CN1C(C=CC1=O)C#C
Rotational constants A, B, C (GHz): 2.8598, 1.42769, 1.05871
Dipole moment mu (Debye): 3.6883
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1116.7967
Zero-point vibrational energy (Hartree): 0.123626
Internal energy at 0 K (Hartree): -400.7554
Internal energy at 298.15 K (Hartree): -400.746836
Enthalpy at 298.15 K (Hartree): -400.745891
Free energy at 298.15 K (Hartree): -400.788781
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1680.246336305
Atomization energy at 298.15 K (kcal/mol): -1689.093585696
Atomization enthalpy at 298.15 K (kcal/mol): -1697.98287819
Atomization free energy at 298.15 K (kcal/mol): -1571.686651796