Molecule SMILES: N#CC12CC1C1NC21
Rotational constants A, B, C (GHz): 4.93071, 1.70214, 1.51444
Dipole moment mu (Debye): 4.4533
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 825.0042
Zero-point vibrational energy (Hartree): 0.108358
Internal energy at 0 K (Hartree): -341.510895
Internal energy at 298.15 K (Hartree): -341.50461
Enthalpy at 298.15 K (Hartree): -341.503666
Free energy at 298.15 K (Hartree): -341.541167
Heat capacity at 298.15 K (cal/mol K): 24.814
Atomization energy at 0 K (kcal/mol): -1418.736980627
Atomization energy at 298.15 K (kcal/mol): -1427.2365900321
Atomization enthalpy at 298.15 K (kcal/mol): -1434.941145534
Atomization free energy at 298.15 K (kcal/mol): -1323.986886681