Molecule SMILES: CCC1=CC=CC(=N)O1
Rotational constants A, B, C (GHz): 2.78866, 1.33016, 0.9551
Dipole moment mu (Debye): 3.5549
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1246.2545
Zero-point vibrational energy (Hartree): 0.148541
Internal energy at 0 K (Hartree): -401.996121
Internal energy at 298.15 K (Hartree): -401.987776
Enthalpy at 298.15 K (Hartree): -401.986832
Free energy at 298.15 K (Hartree): -402.029502
Heat capacity at 298.15 K (cal/mol K): 31.44
Atomization energy at 0 K (kcal/mol): -1830.9583103801
Atomization energy at 298.15 K (kcal/mol): -1841.7200897301
Atomization enthalpy at 298.15 K (kcal/mol): -1851.796001743
Atomization free energy at 298.15 K (kcal/mol): -1709.0276640991