Molecule SMILES: CC(O)C1=COC(N)=C1
Rotational constants A, B, C (GHz): 4.00754, 0.98588, 0.81852
Dipole moment mu (Debye): 2.2821
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1382.6971
Zero-point vibrational energy (Hartree): 0.147244
Internal energy at 0 K (Hartree): -439.110111
Internal energy at 298.15 K (Hartree): -439.100925
Enthalpy at 298.15 K (Hartree): -439.099981
Free energy at 298.15 K (Hartree): -439.144144
Heat capacity at 298.15 K (cal/mol K): 34.409
Atomization energy at 0 K (kcal/mol): -1765.8122085271
Atomization energy at 298.15 K (kcal/mol): -1776.0456252991
Atomization enthalpy at 298.15 K (kcal/mol): -1786.121537312
Atomization free energy at 298.15 K (kcal/mol): -1644.0346744421