Molecule SMILES: CC1CC2NC12C#C
Rotational constants A, B, C (GHz): 3.29842, 1.78493, 1.43776
Dipole moment mu (Debye): 1.2652
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 928.0812
Zero-point vibrational energy (Hartree): 0.141524
Internal energy at 0 K (Hartree): -326.653886
Internal energy at 298.15 K (Hartree): -326.646113
Enthalpy at 298.15 K (Hartree): -326.645169
Free energy at 298.15 K (Hartree): -326.685567
Heat capacity at 298.15 K (cal/mol K): 30.061
Atomization energy at 0 K (kcal/mol): -1656.726671476
Atomization energy at 298.15 K (kcal/mol): -1666.9588332301
Atomization enthalpy at 298.15 K (kcal/mol): -1676.442376747
Atomization free energy at 298.15 K (kcal/mol): -1543.112401972