Molecule SMILES: C#CC#CC1CC2NC12
Rotational constants A, B, C (GHz): 5.34279, 0.74782, 0.71432
Dipole moment mu (Debye): 2.7658
Isotropic polarizability alpha (Bohr^3): 92.67
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1565.3595
Zero-point vibrational energy (Hartree): 0.123795
Internal energy at 0 K (Hartree): -363.506968
Internal energy at 298.15 K (Hartree): -363.498766
Enthalpy at 298.15 K (Hartree): -363.497822
Free energy at 298.15 K (Hartree): -363.540227
Heat capacity at 298.15 K (cal/mol K): 31.084
Atomization energy at 0 K (kcal/mol): -1661.02887318
Atomization energy at 298.15 K (kcal/mol): -1670.1039083381
Atomization enthalpy at 298.15 K (kcal/mol): -1678.993828341
Atomization free energy at 298.15 K (kcal/mol): -1552.6486562451