Molecule SMILES: CC(O)C1=C(N)OC=C1
Rotational constants A, B, C (GHz): 2.6293, 1.43526, 0.96798
Dipole moment mu (Debye): 1.5307
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1198.3943
Zero-point vibrational energy (Hartree): 0.14787
Internal energy at 0 K (Hartree): -439.11278
Internal energy at 298.15 K (Hartree): -439.103956
Enthalpy at 298.15 K (Hartree): -439.103011
Free energy at 298.15 K (Hartree): -439.146129
Heat capacity at 298.15 K (cal/mol K): 33.88
Atomization energy at 0 K (kcal/mol): -1767.487030048
Atomization energy at 298.15 K (kcal/mol): -1777.9476050781
Atomization enthalpy at 298.15 K (kcal/mol): -1788.022889582
Atomization free energy at 298.15 K (kcal/mol): -1645.2802798071