Molecule SMILES: O=C1NC2CCN3C2C13
Rotational constants A, B, C (GHz): 3.0258, 1.76612, 1.5646
Dipole moment mu (Debye): 4.0198
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 900.4753
Zero-point vibrational energy (Hartree): 0.140248
Internal energy at 0 K (Hartree): -418.029376
Internal energy at 298.15 K (Hartree): -418.022954
Enthalpy at 298.15 K (Hartree): -418.02201
Free energy at 298.15 K (Hartree): -418.060043
Heat capacity at 298.15 K (cal/mol K): 26.517
Atomization energy at 0 K (kcal/mol): -1703.2219508311
Atomization energy at 298.15 K (kcal/mol): -1714.301249735
Atomization enthalpy at 298.15 K (kcal/mol): -1723.784165743
Atomization free energy at 298.15 K (kcal/mol): -1585.965619091