Molecule SMILES: N#CC12NC3CC1CC23
Rotational constants A, B, C (GHz): 3.28533, 1.60692, 1.38497
Dipole moment mu (Debye): 4.3353
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 955.6963
Zero-point vibrational energy (Hartree): 0.139607
Internal energy at 0 K (Hartree): -380.835649
Internal energy at 298.15 K (Hartree): -380.829098
Enthalpy at 298.15 K (Hartree): -380.828154
Free energy at 298.15 K (Hartree): -380.86647
Heat capacity at 298.15 K (cal/mol K): 26.999
Atomization energy at 0 K (kcal/mol): -1718.332367551
Atomization energy at 298.15 K (kcal/mol): -1729.331345303
Atomization enthalpy at 298.15 K (kcal/mol): -1738.814261311
Atomization free energy at 298.15 K (kcal/mol): -1601.428695869