Molecule SMILES: NC(=O)N1C=NC2CC12
Rotational constants A, B, C (GHz): 3.60194, 1.35731, 1.0715
Dipole moment mu (Debye): 2.1922
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1090.4537
Zero-point vibrational energy (Hartree): 0.126509
Internal energy at 0 K (Hartree): -434.099092
Internal energy at 298.15 K (Hartree): -434.091517
Enthalpy at 298.15 K (Hartree): -434.090573
Free energy at 298.15 K (Hartree): -434.131463
Heat capacity at 298.15 K (cal/mol K): 29.15
Atomization energy at 0 K (kcal/mol): -1598.365196931
Atomization energy at 298.15 K (kcal/mol): -1607.831797705
Atomization enthalpy at 298.15 K (kcal/mol): -1616.721717708
Atomization free energy at 298.15 K (kcal/mol): -1488.555514494