Molecule SMILES: CC(O)C1=COC=C1N
Rotational constants A, B, C (GHz): 2.49415, 1.40839, 0.96461
Dipole moment mu (Debye): 1.7885
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1210.1601
Zero-point vibrational energy (Hartree): 0.147686
Internal energy at 0 K (Hartree): -439.102238
Internal energy at 298.15 K (Hartree): -439.093198
Enthalpy at 298.15 K (Hartree): -439.092253
Free energy at 298.15 K (Hartree): -439.135866
Heat capacity at 298.15 K (cal/mol K): 34.129
Atomization energy at 0 K (kcal/mol): -1760.8718301701
Atomization energy at 298.15 K (kcal/mol): -1771.196863256
Atomization enthalpy at 298.15 K (kcal/mol): -1781.27214776
Atomization free energy at 298.15 K (kcal/mol): -1638.84015494