Molecule SMILES: NC1=C(CO)C(=N)OC1
Rotational constants A, B, C (GHz): 2.31752, 1.58067, 0.96018
Dipole moment mu (Debye): 3.9545
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1177.1719
Zero-point vibrational energy (Hartree): 0.137099
Internal energy at 0 K (Hartree): -455.169863
Internal energy at 298.15 K (Hartree): -455.161115
Enthalpy at 298.15 K (Hartree): -455.160171
Free energy at 298.15 K (Hartree): -455.203353
Heat capacity at 298.15 K (cal/mol K): 32.548
Atomization energy at 0 K (kcal/mol): -1654.7029549511
Atomization energy at 298.15 K (kcal/mol): -1664.322040412
Atomization enthalpy at 298.15 K (kcal/mol): -1673.80495642
Atomization free energy at 298.15 K (kcal/mol): -1538.962057446