Molecule SMILES: CC1C2C3NC3C12C#C
Rotational constants A, B, C (GHz): 2.70776, 1.49816, 1.1904
Dipole moment mu (Debye): 1.6567
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1093.0456
Zero-point vibrational energy (Hartree): 0.145957
Internal energy at 0 K (Hartree): -364.686244
Internal energy at 298.15 K (Hartree): -364.677682
Enthalpy at 298.15 K (Hartree): -364.676738
Free energy at 298.15 K (Hartree): -364.71969
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1773.18355675
Atomization energy at 298.15 K (kcal/mol): -1783.8097941561
Atomization enthalpy at 298.15 K (kcal/mol): -1793.885706169
Atomization free energy at 298.15 K (kcal/mol): -1651.5497222261