Molecule SMILES: CC1C2NC2C=C1C#C
Rotational constants A, B, C (GHz): 3.13253, 1.3755, 1.05865
Dipole moment mu (Debye): 1.8089
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1143.9176
Zero-point vibrational energy (Hartree): 0.147792
Internal energy at 0 K (Hartree): -364.76827
Internal energy at 298.15 K (Hartree): -364.760063
Enthalpy at 298.15 K (Hartree): -364.759118
Free energy at 298.15 K (Hartree): -364.800726
Heat capacity at 298.15 K (cal/mol K): 32.246
Atomization energy at 0 K (kcal/mol): -1824.655609984
Atomization energy at 298.15 K (kcal/mol): -1835.5046130851
Atomization enthalpy at 298.15 K (kcal/mol): -1845.579897589
Atomization free energy at 298.15 K (kcal/mol): -1702.40054155