Molecule SMILES: N#CC1NC2C3CC1C23
Rotational constants A, B, C (GHz): 3.78845, 1.41863, 1.26033
Dipole moment mu (Debye): 4.8441
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1004.0979
Zero-point vibrational energy (Hartree): 0.1392
Internal energy at 0 K (Hartree): -380.845014
Internal energy at 298.15 K (Hartree): -380.838173
Enthalpy at 298.15 K (Hartree): -380.837229
Free energy at 298.15 K (Hartree): -380.876282
Heat capacity at 298.15 K (cal/mol K): 27.58
Atomization energy at 0 K (kcal/mol): -1724.208989336
Atomization energy at 298.15 K (kcal/mol): -1735.025989478
Atomization enthalpy at 298.15 K (kcal/mol): -1744.508905486
Atomization free energy at 298.15 K (kcal/mol): -1607.585814177