Molecule SMILES: CCC1=CC=COC1=N
Rotational constants A, B, C (GHz): 2.83184, 1.42194, 1.02006
Dipole moment mu (Debye): 2.7553
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1181.8189
Zero-point vibrational energy (Hartree): 0.148887
Internal energy at 0 K (Hartree): -401.991947
Internal energy at 298.15 K (Hartree): -401.983733
Enthalpy at 298.15 K (Hartree): -401.982789
Free energy at 298.15 K (Hartree): -402.024878
Heat capacity at 298.15 K (cal/mol K): 31.293
Atomization energy at 0 K (kcal/mol): -1828.339087814
Atomization energy at 298.15 K (kcal/mol): -1839.1830708431
Atomization enthalpy at 298.15 K (kcal/mol): -1849.258982856
Atomization free energy at 298.15 K (kcal/mol): -1706.1260624831