Molecule SMILES: N=COCC1=CC=CO1
Rotational constants A, B, C (GHz): 4.06618, 0.95887, 0.84889
Dipole moment mu (Debye): 3.6165
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1341.5649
Zero-point vibrational energy (Hartree): 0.12485
Internal energy at 0 K (Hartree): -437.903789
Internal energy at 298.15 K (Hartree): -437.895592
Enthalpy at 298.15 K (Hartree): -437.894647
Free energy at 298.15 K (Hartree): -437.938324
Heat capacity at 298.15 K (cal/mol K): 29.028
Atomization energy at 0 K (kcal/mol): -1636.6859165431
Atomization energy at 298.15 K (kcal/mol): -1645.762834228
Atomization enthalpy at 298.15 K (kcal/mol): -1654.652126722
Atomization free energy at 298.15 K (kcal/mol): -1528.5943537481