Molecule SMILES: O=C1NC2CN3C2C13
Rotational constants A, B, C (GHz): 4.34083, 2.24201, 1.91263
Dipole moment mu (Debye): 3.9028
Isotropic polarizability alpha (Bohr^3): 60.59
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 705.7755
Zero-point vibrational energy (Hartree): 0.110365
Internal energy at 0 K (Hartree): -378.704343
Internal energy at 298.15 K (Hartree): -378.698789
Enthalpy at 298.15 K (Hartree): -378.697845
Free energy at 298.15 K (Hartree): -378.733821
Heat capacity at 298.15 K (cal/mol K): 22.539
Atomization energy at 0 K (kcal/mol): -1403.451488896
Atomization energy at 298.15 K (kcal/mol): -1412.409179871
Atomization enthalpy at 298.15 K (kcal/mol): -1420.113735373
Atomization free energy at 298.15 K (kcal/mol): -1307.947129132