Molecule SMILES: N#CC12CNC1C=CC2
Rotational constants A, B, C (GHz): 2.59645, 1.64291, 1.28779
Dipole moment mu (Debye): 2.9042
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1013.6136
Zero-point vibrational energy (Hartree): 0.138517
Internal energy at 0 K (Hartree): -380.869982
Internal energy at 298.15 K (Hartree): -380.862496
Enthalpy at 298.15 K (Hartree): -380.861552
Free energy at 298.15 K (Hartree): -380.90225
Heat capacity at 298.15 K (cal/mol K): 28.814
Atomization energy at 0 K (kcal/mol): -1739.876634048
Atomization energy at 298.15 K (kcal/mol): -1750.288890885
Atomization enthalpy at 298.15 K (kcal/mol): -1759.771806893
Atomization free energy at 298.15 K (kcal/mol): -1623.880967889