Molecule SMILES: c1cc([nH]c1)CC2CC2
Rotational constants A, B, C (GHz): 4.57657, 0.88175, 0.83602
Dipole moment mu (Debye): 1.8567
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1447.4614
Zero-point vibrational energy (Hartree): 0.173046
Internal energy at 0 K (Hartree): -366.037535
Internal energy at 298.15 K (Hartree): -366.029134
Enthalpy at 298.15 K (Hartree): -366.02819
Free energy at 298.15 K (Hartree): -366.071703
Heat capacity at 298.15 K (cal/mol K): 32.134
Atomization energy at 0 K (kcal/mol): -1993.2792009551
Atomization energy at 298.15 K (kcal/mol): -2005.7835727981
Atomization enthalpy at 298.15 K (kcal/mol): -2017.045476821
Atomization free energy at 298.15 K (kcal/mol): -1858.7274661571