Molecule SMILES: O=C1CNC2C3NC1C23
Rotational constants A, B, C (GHz): 2.84317, 1.82677, 1.42454
Dipole moment mu (Debye): 3.0597
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 929.4417
Zero-point vibrational energy (Hartree): 0.139293
Internal energy at 0 K (Hartree): -417.957088
Internal energy at 298.15 K (Hartree): -417.9502
Enthalpy at 298.15 K (Hartree): -417.949256
Free energy at 298.15 K (Hartree): -417.988413
Heat capacity at 298.15 K (cal/mol K): 27.719
Atomization energy at 0 K (kcal/mol): -1657.860580239
Atomization energy at 298.15 K (kcal/mol): -1668.647459949
Atomization enthalpy at 298.15 K (kcal/mol): -1678.130375957
Atomization free energy at 298.15 K (kcal/mol): -1541.017149421