Molecule SMILES: CC(=NO)C1NC1C=O
Rotational constants A, B, C (GHz): 2.4162, 1.21829, 0.86153
Dipole moment mu (Debye): 3.4999
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1309.977
Zero-point vibrational energy (Hartree): 0.133262
Internal energy at 0 K (Hartree): -455.08236
Internal energy at 298.15 K (Hartree): -455.072768
Enthalpy at 298.15 K (Hartree): -455.071824
Free energy at 298.15 K (Hartree): -455.1181
Heat capacity at 298.15 K (cal/mol K): 33.725
Atomization energy at 0 K (kcal/mol): -1599.794034924
Atomization energy at 298.15 K (kcal/mol): -1608.883502789
Atomization enthalpy at 298.15 K (kcal/mol): -1618.366418797
Atomization free energy at 298.15 K (kcal/mol): -1485.465032669