Molecule SMILES: N#CC12CC3C1CN3C2
Rotational constants A, B, C (GHz): 3.52305, 1.47484, 1.37545
Dipole moment mu (Debye): 3.3149
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 970.8664
Zero-point vibrational energy (Hartree): 0.139345
Internal energy at 0 K (Hartree): -380.827503
Internal energy at 298.15 K (Hartree): -380.820968
Enthalpy at 298.15 K (Hartree): -380.820024
Free energy at 298.15 K (Hartree): -380.858322
Heat capacity at 298.15 K (cal/mol K): 26.872
Atomization energy at 0 K (kcal/mol): -1713.220679237
Atomization energy at 298.15 K (kcal/mol): -1724.2296971331
Atomization enthalpy at 298.15 K (kcal/mol): -1733.712613141
Atomization free energy at 298.15 K (kcal/mol): -1596.315752537