Molecule SMILES: CC1=C2NCC2NC1=O
Rotational constants A, B, C (GHz): 2.88095, 1.57785, 1.07663
Dipole moment mu (Debye): 4.5311
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1094.6813
Zero-point vibrational energy (Hartree): 0.137174
Internal energy at 0 K (Hartree): -418.012562
Internal energy at 298.15 K (Hartree): -418.004446
Enthalpy at 298.15 K (Hartree): -418.003502
Free energy at 298.15 K (Hartree): -418.045616
Heat capacity at 298.15 K (cal/mol K): 30.305
Atomization energy at 0 K (kcal/mol): -1692.671014505
Atomization energy at 298.15 K (kcal/mol): -1702.687313163
Atomization enthalpy at 298.15 K (kcal/mol): -1712.170229171
Atomization free energy at 298.15 K (kcal/mol): -1576.912546748