Molecule SMILES: C1CN1C2=NCC(=O)C2
Rotational constants A, B, C (GHz): 4.70445, 1.01649, 0.87908
Dipole moment mu (Debye): 2.9378
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1289.2435
Zero-point vibrational energy (Hartree): 0.136134
Internal energy at 0 K (Hartree): -418.011912
Internal energy at 298.15 K (Hartree): -418.003927
Enthalpy at 298.15 K (Hartree): -418.002983
Free energy at 298.15 K (Hartree): -418.04518
Heat capacity at 298.15 K (cal/mol K): 29.6
Atomization energy at 0 K (kcal/mol): -1692.263133655
Atomization energy at 298.15 K (kcal/mol): -1702.361635992
Atomization enthalpy at 298.15 K (kcal/mol): -1711.844552
Atomization free energy at 298.15 K (kcal/mol): -1576.638952824