Molecule SMILES: CC(O)C1=C(C)C=NN1
Rotational constants A, B, C (GHz): 2.42944, 1.46981, 0.955
Dipole moment mu (Debye): 2.7823
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1230.0018
Zero-point vibrational energy (Hartree): 0.159963
Internal energy at 0 K (Hartree): -419.234766
Internal energy at 298.15 K (Hartree): -419.225542
Enthalpy at 298.15 K (Hartree): -419.224597
Free energy at 298.15 K (Hartree): -419.269194
Heat capacity at 298.15 K (cal/mol K): 34.004
Atomization energy at 0 K (kcal/mol): -1831.763404427
Atomization energy at 298.15 K (kcal/mol): -1842.8615286011
Atomization enthalpy at 298.15 K (kcal/mol): -1853.52980911
Atomization free energy at 298.15 K (kcal/mol): -1703.4961722641