Molecule SMILES: CC(C=O)C1=NOC=C1
Rotational constants A, B, C (GHz): 3.68143, 1.0048, 0.984
Dipole moment mu (Debye): 1.9764
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1238.5372
Zero-point vibrational energy (Hartree): 0.123196
Internal energy at 0 K (Hartree): -437.89203
Internal energy at 298.15 K (Hartree): -437.883594
Enthalpy at 298.15 K (Hartree): -437.88265
Free energy at 298.15 K (Hartree): -437.926427
Heat capacity at 298.15 K (cal/mol K): 29.739
Atomization energy at 0 K (kcal/mol): -1629.307038212
Atomization energy at 298.15 K (kcal/mol): -1638.233981246
Atomization enthalpy at 298.15 K (kcal/mol): -1647.123901249
Atomization free energy at 298.15 K (kcal/mol): -1521.128879175