Molecule SMILES: N#CC1NC11CC2CC12
Rotational constants A, B, C (GHz): 3.56277, 1.15754, 1.07822
Dipole moment mu (Debye): 5.2848
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1154.7779
Zero-point vibrational energy (Hartree): 0.136963
Internal energy at 0 K (Hartree): -380.823281
Internal energy at 298.15 K (Hartree): -380.81564
Enthalpy at 298.15 K (Hartree): -380.814696
Free energy at 298.15 K (Hartree): -380.855616
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1710.571336239
Atomization energy at 298.15 K (kcal/mol): -1720.886329181
Atomization enthalpy at 298.15 K (kcal/mol): -1730.369245189
Atomization free energy at 298.15 K (kcal/mol): -1594.617713183