Molecule SMILES: CCc1ccon1
Rotational constants A, B, C (GHz): 6.97654, 1.88583, 1.6273
Dipole moment mu (Debye): 2.8569
Isotropic polarizability alpha (Bohr^3): 58.67
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 767.4371
Zero-point vibrational energy (Hartree): 0.114278
Internal energy at 0 K (Hartree): -324.579943
Internal energy at 298.15 K (Hartree): -324.573481
Enthalpy at 298.15 K (Hartree): -324.572537
Free energy at 298.15 K (Hartree): -324.610824
Heat capacity at 298.15 K (cal/mol K): 23.126
Atomization energy at 0 K (kcal/mol): -1377.841591588
Atomization energy at 298.15 K (kcal/mol): -1386.229504391
Atomization enthalpy at 298.15 K (kcal/mol): -1393.934687402
Atomization free energy at 298.15 K (kcal/mol): -1285.967371389