Molecule SMILES: O=C1NCC2NC2C=C1
Rotational constants A, B, C (GHz): 2.84419, 1.5915, 1.254
Dipole moment mu (Debye): 5.4097
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1017.6216
Zero-point vibrational energy (Hartree): 0.139199
Internal energy at 0 K (Hartree): -418.015582
Internal energy at 298.15 K (Hartree): -418.00817
Enthalpy at 298.15 K (Hartree): -418.007225
Free energy at 298.15 K (Hartree): -418.047526
Heat capacity at 298.15 K (cal/mol K): 29.084
Atomization energy at 0 K (kcal/mol): -1694.566091685
Atomization energy at 298.15 K (kcal/mol): -1705.0241566791
Atomization enthalpy at 298.15 K (kcal/mol): -1714.506445178
Atomization free energy at 298.15 K (kcal/mol): -1578.111088938