Molecule SMILES: CC(C)(C)c1ccon1
Rotational constants A, B, C (GHz): 3.09572, 1.21289, 1.07935
Dipole moment mu (Debye): 2.7148
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1213.543
Zero-point vibrational energy (Hartree): 0.169758
Internal energy at 0 K (Hartree): -403.157825
Internal energy at 298.15 K (Hartree): -403.148692
Enthalpy at 298.15 K (Hartree): -403.147748
Free energy at 298.15 K (Hartree): -403.191735
Heat capacity at 298.15 K (cal/mol K): 34.638
Atomization energy at 0 K (kcal/mol): -1932.086405802
Atomization energy at 298.15 K (kcal/mol): -1944.130813548
Atomization enthalpy at 298.15 K (kcal/mol): -1955.392717571
Atomization free energy at 298.15 K (kcal/mol): -1797.1167500101