Molecule SMILES: COC=NC1CC1C#C
Rotational constants A, B, C (GHz): 2.57806, 1.07954, 0.81221
Dipole moment mu (Debye): 2.5412
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1420.5644
Zero-point vibrational energy (Hartree): 0.14455
Internal energy at 0 K (Hartree): -401.887061
Internal energy at 298.15 K (Hartree): -401.877159
Enthalpy at 298.15 K (Hartree): -401.876215
Free energy at 298.15 K (Hartree): -401.922874
Heat capacity at 298.15 K (cal/mol K): 34.9
Atomization energy at 0 K (kcal/mol): -1762.52217884
Atomization energy at 298.15 K (kcal/mol): -1772.3069266771
Atomization enthalpy at 298.15 K (kcal/mol): -1782.38283869
Atomization free energy at 298.15 K (kcal/mol): -1642.117634447