Molecule SMILES: CCC1=CC(=N)OC=C1
Rotational constants A, B, C (GHz): 3.34394, 1.12546, 0.89735
Dipole moment mu (Debye): 3.5778
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1313.7329
Zero-point vibrational energy (Hartree): 0.148574
Internal energy at 0 K (Hartree): -401.991826
Internal energy at 298.15 K (Hartree): -401.98348
Enthalpy at 298.15 K (Hartree): -401.982535
Free energy at 298.15 K (Hartree): -402.025229
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1828.263159225
Atomization energy at 298.15 K (kcal/mol): -1839.024311066
Atomization enthalpy at 298.15 K (kcal/mol): -1849.09959557
Atomization free energy at 298.15 K (kcal/mol): -1706.3463181421