Molecule SMILES: NC(=O)C(=N)OC1CC1
Rotational constants A, B, C (GHz): 3.94158, 0.95815, 0.81282
Dipole moment mu (Debye): 3.1241
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1393.6743
Zero-point vibrational energy (Hartree): 0.135088
Internal energy at 0 K (Hartree): -455.161482
Internal energy at 298.15 K (Hartree): -455.152319
Enthalpy at 298.15 K (Hartree): -455.151375
Free energy at 298.15 K (Hartree): -455.196507
Heat capacity at 298.15 K (cal/mol K): 33.147
Atomization energy at 0 K (kcal/mol): -1649.443802022
Atomization energy at 298.15 K (kcal/mol): -1658.802471248
Atomization enthalpy at 298.15 K (kcal/mol): -1668.285387256
Atomization free energy at 298.15 K (kcal/mol): -1534.666130832