Molecule SMILES: CN=C(NC(=O)N)OC
Rotational constants A, B, C (GHz): 3.08591, 1.07364, 0.8353
Dipole moment mu (Debye): 1.7285
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1378.5777
Zero-point vibrational energy (Hartree): 0.146299
Internal energy at 0 K (Hartree): -472.43754
Internal energy at 298.15 K (Hartree): -472.427211
Enthalpy at 298.15 K (Hartree): -472.426267
Free energy at 298.15 K (Hartree): -472.473404
Heat capacity at 298.15 K (cal/mol K): 36.052
Atomization energy at 0 K (kcal/mol): -1673.725890286
Atomization energy at 298.15 K (kcal/mol): -1683.240809253
Atomization enthalpy at 298.15 K (kcal/mol): -1693.316721266
Atomization free energy at 298.15 K (kcal/mol): -1552.481111342