Molecule SMILES: N#CC1NC2CC2C=C1
Rotational constants A, B, C (GHz): 2.73449, 1.52705, 1.36955
Dipole moment mu (Debye): 4.6878
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1003.3467
Zero-point vibrational energy (Hartree): 0.13886
Internal energy at 0 K (Hartree): -380.862735
Internal energy at 298.15 K (Hartree): -380.855345
Enthalpy at 298.15 K (Hartree): -380.854401
Free energy at 298.15 K (Hartree): -380.894497
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1735.329076325
Atomization energy at 298.15 K (kcal/mol): -1745.801574026
Atomization enthalpy at 298.15 K (kcal/mol): -1755.284490034
Atomization free energy at 298.15 K (kcal/mol): -1619.015890612