Molecule SMILES: CCC(C)C1=CC=CN1
Rotational constants A, B, C (GHz): 3.54124, 0.96851, 0.83261
Dipole moment mu (Debye): 1.8515
Isotropic polarizability alpha (Bohr^3): 89.36
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1470.5656
Zero-point vibrational energy (Hartree): 0.195087
Internal energy at 0 K (Hartree): -367.260979
Internal energy at 298.15 K (Hartree): -367.25142
Enthalpy at 298.15 K (Hartree): -367.250476
Free energy at 298.15 K (Hartree): -367.296036
Heat capacity at 298.15 K (cal/mol K): 36.007
Atomization energy at 0 K (kcal/mol): -2133.1497020371
Atomization energy at 298.15 K (kcal/mol): -2146.7045239461
Atomization enthalpy at 298.15 K (kcal/mol): -2159.152419979
Atomization free energy at 298.15 K (kcal/mol): -1985.7848609681