Molecule SMILES: O=C1NC2C3NC12C=C3
Rotational constants A, B, C (GHz): 3.77203, 1.51951, 1.49827
Dipole moment mu (Debye): 3.1859
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 902.947
Zero-point vibrational energy (Hartree): 0.114161
Internal energy at 0 K (Hartree): -416.680634
Internal energy at 298.15 K (Hartree): -416.674215
Enthalpy at 298.15 K (Hartree): -416.673271
Free energy at 298.15 K (Hartree): -416.71119
Heat capacity at 298.15 K (cal/mol K): 26.555
Atomization energy at 0 K (kcal/mol): -1484.725827067
Atomization energy at 298.15 K (kcal/mol): -1494.02990301
Atomization enthalpy at 298.15 K (kcal/mol): -1502.326827008
Atomization free energy at 298.15 K (kcal/mol): -1380.7708036