Molecule SMILES: OCC1=CC=COC1=N
Rotational constants A, B, C (GHz): 2.71972, 1.46551, 0.95796
Dipole moment mu (Debye): 1.5373
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1162.8248
Zero-point vibrational energy (Hartree): 0.125143
Internal energy at 0 K (Hartree): -437.913233
Internal energy at 298.15 K (Hartree): -437.90515
Enthalpy at 298.15 K (Hartree): -437.904206
Free energy at 298.15 K (Hartree): -437.946109
Heat capacity at 298.15 K (cal/mol K): 30.159
Atomization energy at 0 K (kcal/mol): -1642.6121115391
Atomization energy at 298.15 K (kcal/mol): -1651.7605652501
Atomization enthalpy at 298.15 K (kcal/mol): -1660.650485253
Atomization free energy at 298.15 K (kcal/mol): -1533.4795113131