Molecule SMILES: CC(O)C1=NOC(C)=C1
Rotational constants A, B, C (GHz): 4.16205, 0.99192, 0.83898
Dipole moment mu (Debye): 3.8962
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1383.4858
Zero-point vibrational energy (Hartree): 0.14605
Internal energy at 0 K (Hartree): -439.093659
Internal energy at 298.15 K (Hartree): -439.084279
Enthalpy at 298.15 K (Hartree): -439.083334
Free energy at 298.15 K (Hartree): -439.128416
Heat capacity at 298.15 K (cal/mol K): 33.517
Atomization energy at 0 K (kcal/mol): -1755.488430459
Atomization energy at 298.15 K (kcal/mol): -1765.600110485
Atomization enthalpy at 298.15 K (kcal/mol): -1775.675394989
Atomization free energy at 298.15 K (kcal/mol): -1634.1652128901