Molecule SMILES: CC1=CC(OC1=N)C#C
Rotational constants A, B, C (GHz): 3.19916, 1.20687, 0.97101
Dipole moment mu (Debye): 2.6957
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1216.8276
Zero-point vibrational energy (Hartree): 0.123181
Internal energy at 0 K (Hartree): -400.741682
Internal energy at 298.15 K (Hartree): -400.733128
Enthalpy at 298.15 K (Hartree): -400.732184
Free energy at 298.15 K (Hartree): -400.775057
Heat capacity at 298.15 K (cal/mol K): 31.669
Atomization energy at 0 K (kcal/mol): -1671.6381678431
Atomization energy at 298.15 K (kcal/mol): -1680.4916923241
Atomization enthalpy at 298.15 K (kcal/mol): -1689.381612327
Atomization free energy at 298.15 K (kcal/mol): -1563.07471828