Molecule SMILES: CN=C1NC(=O)CN1C
Rotational constants A, B, C (GHz): 2.32822, 1.47013, 0.91786
Dipole moment mu (Debye): 1.2786
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1255.8147
Zero-point vibrational energy (Hartree): 0.147538
Internal energy at 0 K (Hartree): -435.320691
Internal energy at 298.15 K (Hartree): -435.311155
Enthalpy at 298.15 K (Hartree): -435.310211
Free energy at 298.15 K (Hartree): -435.355937
Heat capacity at 298.15 K (cal/mol K): 33.006
Atomization energy at 0 K (kcal/mol): -1737.077943908
Atomization energy at 298.15 K (kcal/mol): -1747.091105021
Atomization enthalpy at 298.15 K (kcal/mol): -1757.167017034
Atomization free energy at 298.15 K (kcal/mol): -1615.701388074