Molecule SMILES: CC(O)C1=C(C)OC=N1
Rotational constants A, B, C (GHz): 2.58606, 1.29481, 1.03873
Dipole moment mu (Debye): 2.3736
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1210.981
Zero-point vibrational energy (Hartree): 0.147076
Internal energy at 0 K (Hartree): -439.12794
Internal energy at 298.15 K (Hartree): -439.118829
Enthalpy at 298.15 K (Hartree): -439.117884
Free energy at 298.15 K (Hartree): -439.162312
Heat capacity at 298.15 K (cal/mol K): 32.989
Atomization energy at 0 K (kcal/mol): -1777.0000664881
Atomization energy at 298.15 K (kcal/mol): -1787.280546435
Atomization enthalpy at 298.15 K (kcal/mol): -1797.355830939
Atomization free energy at 298.15 K (kcal/mol): -1655.435257954