Molecule SMILES: CN=C(NC=O)OC
Rotational constants A, B, C (GHz): 2.73043, 1.69811, 1.06098
Dipole moment mu (Debye): 2.9684
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1084.3341
Zero-point vibrational energy (Hartree): 0.128705
Internal energy at 0 K (Hartree): -417.08012
Internal energy at 298.15 K (Hartree): -417.070844
Enthalpy at 298.15 K (Hartree): -417.069899
Free energy at 298.15 K (Hartree): -417.115384
Heat capacity at 298.15 K (cal/mol K): 30.812
Atomization energy at 0 K (kcal/mol): -1502.2364657121
Atomization energy at 298.15 K (kcal/mol): -1510.635046168
Atomization enthalpy at 298.15 K (kcal/mol): -1519.524966171
Atomization free energy at 298.15 K (kcal/mol): -1396.735887578