Molecule SMILES: CC(=O)C1=COC(=N)O1
Rotational constants A, B, C (GHz): 4.26109, 1.11158, 0.88648
Dipole moment mu (Debye): 5.4975
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1230.8788
Zero-point vibrational energy (Hartree): 0.099433
Internal energy at 0 K (Hartree): -473.857222
Internal energy at 298.15 K (Hartree): -473.849027
Enthalpy at 298.15 K (Hartree): -473.848083
Free energy at 298.15 K (Hartree): -473.891085
Heat capacity at 298.15 K (cal/mol K): 28.952
Atomization energy at 0 K (kcal/mol): -1471.1314720911
Atomization energy at 298.15 K (kcal/mol): -1478.431911797
Atomization enthalpy at 298.15 K (kcal/mol): -1486.13583979
Atomization free energy at 298.15 K (kcal/mol): -1375.733161348