Molecule SMILES: C#CC1CC2NC12
Rotational constants A, B, C (GHz): 6.03237, 2.11367, 1.87542
Dipole moment mu (Debye): 2.1816
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 698.9296
Zero-point vibrational energy (Hartree): 0.113731
Internal energy at 0 K (Hartree): -287.353473
Internal energy at 298.15 K (Hartree): -287.347227
Enthalpy at 298.15 K (Hartree): -287.346283
Free energy at 298.15 K (Hartree): -287.38337
Heat capacity at 298.15 K (cal/mol K): 24.035
Atomization energy at 0 K (kcal/mol): -1372.405481121
Atomization energy at 298.15 K (kcal/mol): -1380.929563377
Atomization enthalpy at 298.15 K (kcal/mol): -1388.634746388
Atomization free energy at 298.15 K (kcal/mol): -1280.1698157381