Molecule SMILES: CC(CO)C1=NNC=C1
Rotational constants A, B, C (GHz): 3.80451, 0.92232, 0.88109
Dipole moment mu (Debye): 2.927
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1377.5549
Zero-point vibrational energy (Hartree): 0.160266
Internal energy at 0 K (Hartree): -419.227134
Internal energy at 298.15 K (Hartree): -419.217952
Enthalpy at 298.15 K (Hartree): -419.217008
Free energy at 298.15 K (Hartree): -419.262046
Heat capacity at 298.15 K (cal/mol K): 33.427
Atomization energy at 0 K (kcal/mol): -1826.974255739
Atomization energy at 298.15 K (kcal/mol): -1838.098735291
Atomization enthalpy at 298.15 K (kcal/mol): -1848.7676433091
Atomization free energy at 298.15 K (kcal/mol): -1699.010737932