Molecule SMILES: CC12C3C4N1C2C34C#C
Rotational constants A, B, C (GHz): 4.70933, 1.19537, 1.15701
Dipole moment mu (Debye): 1.5487
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1097.9295
Zero-point vibrational energy (Hartree): 0.12239
Internal energy at 0 K (Hartree): -363.463193
Internal energy at 298.15 K (Hartree): -363.455517
Enthalpy at 298.15 K (Hartree): -363.454573
Free energy at 298.15 K (Hartree): -363.495001
Heat capacity at 298.15 K (cal/mol K): 30.241
Atomization energy at 0 K (kcal/mol): -1633.559666705
Atomization energy at 298.15 K (kcal/mol): -1642.964771597
Atomization enthalpy at 298.15 K (kcal/mol): -1651.8546916
Atomization free energy at 298.15 K (kcal/mol): -1524.2689342111