Molecule SMILES: CC#CC1CC2NC12
Rotational constants A, B, C (GHz): 5.38759, 1.09968, 1.03038
Dipole moment mu (Debye): 1.4554
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1194.4775
Zero-point vibrational energy (Hartree): 0.142033
Internal energy at 0 K (Hartree): -326.653199
Internal energy at 298.15 K (Hartree): -326.645064
Enthalpy at 298.15 K (Hartree): -326.64412
Free energy at 298.15 K (Hartree): -326.687813
Heat capacity at 298.15 K (cal/mol K): 29.058
Atomization energy at 0 K (kcal/mol): -1656.295572793
Atomization energy at 298.15 K (kcal/mol): -1666.3005762891
Atomization enthalpy at 298.15 K (kcal/mol): -1675.784119806
Atomization free energy at 298.15 K (kcal/mol): -1544.5217871861