Molecule SMILES: CCc1ccno1
Rotational constants A, B, C (GHz): 6.9613, 1.94664, 1.66785
Dipole moment mu (Debye): 3.0629
Isotropic polarizability alpha (Bohr^3): 59.36
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 754.7058
Zero-point vibrational energy (Hartree): 0.114351
Internal energy at 0 K (Hartree): -324.581906
Internal energy at 298.15 K (Hartree): -324.575436
Enthalpy at 298.15 K (Hartree): -324.574491
Free energy at 298.15 K (Hartree): -324.612826
Heat capacity at 298.15 K (cal/mol K): 23.049
Atomization energy at 0 K (kcal/mol): -1379.0733917551
Atomization energy at 298.15 K (kcal/mol): -1387.4562844861
Atomization enthalpy at 298.15 K (kcal/mol): -1395.160839988
Atomization free energy at 298.15 K (kcal/mol): -1287.223644407