Molecule SMILES: c1c2c(c[nH]1)CCCC2
Rotational constants A, B, C (GHz): 3.32181, 1.46577, 1.06102
Dipole moment mu (Debye): 1.5404
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1142.931
Zero-point vibrational energy (Hartree): 0.175626
Internal energy at 0 K (Hartree): -366.074954
Internal energy at 298.15 K (Hartree): -366.067556
Enthalpy at 298.15 K (Hartree): -366.066612
Free energy at 298.15 K (Hartree): -366.106535
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -2016.759960226
Atomization energy at 298.15 K (kcal/mol): -2029.8937235961
Atomization enthalpy at 298.15 K (kcal/mol): -2041.155627619
Atomization free energy at 298.15 K (kcal/mol): -1880.5848596451