Molecule SMILES: C#CC1CCC2NC12
Rotational constants A, B, C (GHz): 4.28939, 1.65134, 1.36946
Dipole moment mu (Debye): 1.9095
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 923.0557
Zero-point vibrational energy (Hartree): 0.143763
Internal energy at 0 K (Hartree): -326.680455
Internal energy at 298.15 K (Hartree): -326.673369
Enthalpy at 298.15 K (Hartree): -326.672425
Free energy at 298.15 K (Hartree): -326.711567
Heat capacity at 298.15 K (cal/mol K): 28.006
Atomization energy at 0 K (kcal/mol): -1673.398958097
Atomization energy at 298.15 K (kcal/mol): -1684.062218534
Atomization enthalpy at 298.15 K (kcal/mol): -1693.545762051
Atomization free energy at 298.15 K (kcal/mol): -1559.4276359721