Molecule SMILES: O=CCN1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.37514, 0.98131, 0.90687
Dipole moment mu (Debye): 4.949
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1278.9711
Zero-point vibrational energy (Hartree): 0.134029
Internal energy at 0 K (Hartree): -417.889781
Internal energy at 298.15 K (Hartree): -417.881716
Enthalpy at 298.15 K (Hartree): -417.880772
Free energy at 298.15 K (Hartree): -417.924083
Heat capacity at 298.15 K (cal/mol K): 30.01
Atomization energy at 0 K (kcal/mol): -1615.6248319761
Atomization energy at 298.15 K (kcal/mol): -1625.673133593
Atomization enthalpy at 298.15 K (kcal/mol): -1635.156049601
Atomization free energy at 298.15 K (kcal/mol): -1500.6494954511