Molecule SMILES: CC(O)C1=CN(C)C=N1
Rotational constants A, B, C (GHz): 4.17297, 0.95637, 0.88642
Dipole moment mu (Debye): 5.1141
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1383.1566
Zero-point vibrational energy (Hartree): 0.15967
Internal energy at 0 K (Hartree): -419.248165
Internal energy at 298.15 K (Hartree): -419.238819
Enthalpy at 298.15 K (Hartree): -419.237875
Free energy at 298.15 K (Hartree): -419.283219
Heat capacity at 298.15 K (cal/mol K): 33.714
Atomization energy at 0 K (kcal/mol): -1840.171397518
Atomization energy at 298.15 K (kcal/mol): -1851.192965594
Atomization enthalpy at 298.15 K (kcal/mol): -1861.861873612
Atomization free energy at 298.15 K (kcal/mol): -1712.296985989