Molecule SMILES: N#CC1CC2NC12
Rotational constants A, B, C (GHz): 6.03927, 2.15839, 1.91046
Dipole moment mu (Debye): 5.5166
Isotropic polarizability alpha (Bohr^3): 57.92
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 671.3095
Zero-point vibrational energy (Hartree): 0.103559
Internal energy at 0 K (Hartree): -303.462115
Internal energy at 298.15 K (Hartree): -303.456254
Enthalpy at 298.15 K (Hartree): -303.455309
Free energy at 298.15 K (Hartree): -303.491814
Heat capacity at 298.15 K (cal/mol K): 21.876
Atomization energy at 0 K (kcal/mol): -1291.975142555
Atomization energy at 298.15 K (kcal/mol): -1299.851635523
Atomization enthalpy at 298.15 K (kcal/mol): -1306.96319502
Atomization free energy at 298.15 K (kcal/mol): -1205.992604357