Molecule SMILES: CC12CN1CC(=C2)C#C
Rotational constants A, B, C (GHz): 4.09712, 1.09672, 0.96769
Dipole moment mu (Debye): 1.0678
Isotropic polarizability alpha (Bohr^3): 89.06
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1248.9863
Zero-point vibrational energy (Hartree): 0.146891
Internal energy at 0 K (Hartree): -364.77083
Internal energy at 298.15 K (Hartree): -364.762477
Enthalpy at 298.15 K (Hartree): -364.761533
Free energy at 298.15 K (Hartree): -364.803385
Heat capacity at 298.15 K (cal/mol K): 32.674
Atomization energy at 0 K (kcal/mol): -1826.262033024
Atomization energy at 298.15 K (kcal/mol): -1837.019419811
Atomization enthalpy at 298.15 K (kcal/mol): -1847.095331824
Atomization free energy at 298.15 K (kcal/mol): -1704.069087981