Molecule SMILES: N#CC1CC=CC2NC12
Rotational constants A, B, C (GHz): 3.27435, 1.37813, 1.07815
Dipole moment mu (Debye): 4.4654
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1098.5338
Zero-point vibrational energy (Hartree): 0.138865
Internal energy at 0 K (Hartree): -380.872652
Internal energy at 298.15 K (Hartree): -380.86523
Enthalpy at 298.15 K (Hartree): -380.864286
Free energy at 298.15 K (Hartree): -380.904585
Heat capacity at 298.15 K (cal/mol K): 28.956
Atomization energy at 0 K (kcal/mol): -1741.5520830781
Atomization energy at 298.15 K (kcal/mol): -1752.0045004911
Atomization enthalpy at 298.15 K (kcal/mol): -1761.487416499
Atomization free energy at 298.15 K (kcal/mol): -1625.346201404