Molecule SMILES: N#CC12CC3NC1C3O2
Rotational constants A, B, C (GHz): 3.65611, 1.47922, 1.40178
Dipole moment mu (Debye): 4.035
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 933.4226
Zero-point vibrational energy (Hartree): 0.115043
Internal energy at 0 K (Hartree): -416.759457
Internal energy at 298.15 K (Hartree): -416.753101
Enthalpy at 298.15 K (Hartree): -416.752157
Free energy at 298.15 K (Hartree): -416.790173
Heat capacity at 298.15 K (cal/mol K): 25.762
Atomization energy at 0 K (kcal/mol): -1534.187968974
Atomization energy at 298.15 K (kcal/mol): -1543.5315779841
Atomization enthalpy at 298.15 K (kcal/mol): -1551.828501982
Atomization free energy at 298.15 K (kcal/mol): -1430.333346947