Molecule SMILES: ON=C1C2NC2C2NC12
Rotational constants A, B, C (GHz): 3.13301, 1.49687, 1.15146
Dipole moment mu (Debye): 2.7638
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1041.5807
Zero-point vibrational energy (Hartree): 0.126039
Internal energy at 0 K (Hartree): -433.960804
Internal energy at 298.15 K (Hartree): -433.95367
Enthalpy at 298.15 K (Hartree): -433.952726
Free energy at 298.15 K (Hartree): -433.992257
Heat capacity at 298.15 K (cal/mol K): 28.597
Atomization energy at 0 K (kcal/mol): -1511.588232339
Atomization energy at 298.15 K (kcal/mol): -1521.331564582
Atomization enthalpy at 298.15 K (kcal/mol): -1530.221484585
Atomization free energy at 298.15 K (kcal/mol): -1401.20249664