Molecule SMILES: c1cnccc1CO
Rotational constants A, B, C (GHz): 5.19886, 1.49354, 1.16868
Dipole moment mu (Debye): 3.7134
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 971.4487
Zero-point vibrational energy (Hartree): 0.121025
Internal energy at 0 K (Hartree): -362.713773
Internal energy at 298.15 K (Hartree): -362.706668
Enthalpy at 298.15 K (Hartree): -362.705724
Free energy at 298.15 K (Hartree): -362.746342
Heat capacity at 298.15 K (cal/mol K): 25.738
Atomization energy at 0 K (kcal/mol): -1557.9730701101
Atomization energy at 298.15 K (kcal/mol): -1566.8466748791
Atomization enthalpy at 298.15 K (kcal/mol): -1575.144226386
Atomization free energy at 298.15 K (kcal/mol): -1458.0309666981