Molecule SMILES: CNc1cocc1C#C
Rotational constants A, B, C (GHz): 2.11387, 1.60292, 0.91945
Dipole moment mu (Debye): 1.5717
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1223.0993
Zero-point vibrational energy (Hartree): 0.12386
Internal energy at 0 K (Hartree): -400.735463
Internal energy at 298.15 K (Hartree): -400.726827
Enthalpy at 298.15 K (Hartree): -400.725882
Free energy at 298.15 K (Hartree): -400.768783
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -1667.735689372
Atomization energy at 298.15 K (kcal/mol): -1676.537758115
Atomization enthalpy at 298.15 K (kcal/mol): -1685.427050609
Atomization free energy at 298.15 K (kcal/mol): -1559.137726814