Molecule SMILES: CCC(C)N1C=CC=C1
Rotational constants A, B, C (GHz): 3.62666, 0.94096, 0.91298
Dipole moment mu (Debye): 2.2306
Isotropic polarizability alpha (Bohr^3): 88.68
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1430.128
Zero-point vibrational energy (Hartree): 0.194942
Internal energy at 0 K (Hartree): -367.256506
Internal energy at 298.15 K (Hartree): -367.24707
Enthalpy at 298.15 K (Hartree): -367.246125
Free energy at 298.15 K (Hartree): -367.291388
Heat capacity at 298.15 K (cal/mol K): 35.502
Atomization energy at 0 K (kcal/mol): -2130.34285428
Atomization energy at 298.15 K (kcal/mol): -2143.9748597961
Atomization enthalpy at 298.15 K (kcal/mol): -2156.42212832
Atomization free energy at 298.15 K (kcal/mol): -1982.868199136