Molecule SMILES: CC1=C(C=O)C(=N)OC1
Rotational constants A, B, C (GHz): 2.27483, 1.65805, 0.97061
Dipole moment mu (Debye): 4.0059
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1156.862
Zero-point vibrational energy (Hartree): 0.123663
Internal energy at 0 K (Hartree): -437.930628
Internal energy at 298.15 K (Hartree): -437.922115
Enthalpy at 298.15 K (Hartree): -437.921171
Free energy at 298.15 K (Hartree): -437.964039
Heat capacity at 298.15 K (cal/mol K): 30.472
Atomization energy at 0 K (kcal/mol): -1653.5276305941
Atomization energy at 298.15 K (kcal/mol): -1662.406255435
Atomization enthalpy at 298.15 K (kcal/mol): -1671.2961754381
Atomization free energy at 298.15 K (kcal/mol): -1544.730747683