Molecule SMILES: OC1CC=C2C3NC3C12
Rotational constants A, B, C (GHz): 2.92902, 1.7771, 1.41572
Dipole moment mu (Debye): 3.0173
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 952.2852
Zero-point vibrational energy (Hartree): 0.149686
Internal energy at 0 K (Hartree): -401.878938
Internal energy at 298.15 K (Hartree): -401.871955
Enthalpy at 298.15 K (Hartree): -401.871011
Free energy at 298.15 K (Hartree): -401.909977
Heat capacity at 298.15 K (cal/mol K): 29.02
Atomization energy at 0 K (kcal/mol): -1757.4249232331
Atomization energy at 298.15 K (kcal/mol): -1769.0413698411
Atomization enthalpy at 298.15 K (kcal/mol): -1779.117281854
Atomization free energy at 298.15 K (kcal/mol): -1634.0246508741