Molecule SMILES: CC1=CCOC(=N)C1=O
Rotational constants A, B, C (GHz): 2.40483, 1.75218, 1.0264
Dipole moment mu (Debye): 5.4689
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1115.6584
Zero-point vibrational energy (Hartree): 0.123882
Internal energy at 0 K (Hartree): -437.918694
Internal energy at 298.15 K (Hartree): -437.910191
Enthalpy at 298.15 K (Hartree): -437.909247
Free energy at 298.15 K (Hartree): -437.953493
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1646.0389381881
Atomization energy at 298.15 K (kcal/mol): -1654.923838119
Atomization enthalpy at 298.15 K (kcal/mol): -1663.813758122
Atomization free energy at 298.15 K (kcal/mol): -1538.113037769