Molecule SMILES: CC(O)C1=COC(C)=N1
Rotational constants A, B, C (GHz): 3.4847, 1.02626, 0.93723
Dipole moment mu (Debye): 2.3404
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1324.7996
Zero-point vibrational energy (Hartree): 0.146866
Internal energy at 0 K (Hartree): -439.130421
Internal energy at 298.15 K (Hartree): -439.121231
Enthalpy at 298.15 K (Hartree): -439.120286
Free energy at 298.15 K (Hartree): -439.164995
Heat capacity at 298.15 K (cal/mol K): 33.152
Atomization energy at 0 K (kcal/mol): -1778.5569163171
Atomization energy at 298.15 K (kcal/mol): -1788.7878230531
Atomization enthalpy at 298.15 K (kcal/mol): -1798.863107557
Atomization free energy at 298.15 K (kcal/mol): -1657.118864601