Molecule SMILES: N#CC1C2CC2C2NC12
Rotational constants A, B, C (GHz): 2.88202, 1.62048, 1.30203
Dipole moment mu (Debye): 5.2428
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 992.0833
Zero-point vibrational energy (Hartree): 0.138928
Internal energy at 0 K (Hartree): -380.850296
Internal energy at 298.15 K (Hartree): -380.843271
Enthalpy at 298.15 K (Hartree): -380.842327
Free energy at 298.15 K (Hartree): -380.881777
Heat capacity at 298.15 K (cal/mol K): 28.125
Atomization energy at 0 K (kcal/mol): -1727.523491874
Atomization energy at 298.15 K (kcal/mol): -1738.2250303601
Atomization enthalpy at 298.15 K (kcal/mol): -1747.707946368
Atomization free energy at 298.15 K (kcal/mol): -1611.033976132