Molecule SMILES: CCCc1ccon1
Rotational constants A, B, C (GHz): 6.65564, 1.03852, 0.95704
Dipole moment mu (Debye): 2.8771
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1229.5144
Zero-point vibrational energy (Hartree): 0.142655
Internal energy at 0 K (Hartree): -363.868724
Internal energy at 298.15 K (Hartree): -363.860925
Enthalpy at 298.15 K (Hartree): -363.859981
Free energy at 298.15 K (Hartree): -363.901803
Heat capacity at 298.15 K (cal/mol K): 28.01
Atomization energy at 0 K (kcal/mol): -1654.863597255
Atomization energy at 298.15 K (kcal/mol): -1665.0788162661
Atomization enthalpy at 298.15 K (kcal/mol): -1674.562359783
Atomization free energy at 298.15 K (kcal/mol): -1541.870561661