Molecule SMILES: CCCn1cccc1C
Rotational constants A, B, C (GHz): 2.9861, 1.05731, 0.84077
Dipole moment mu (Debye): 2.1484
Isotropic polarizability alpha (Bohr^3): 89.92
HOMO energy (Hartree): -0.1902
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1455.7261
Zero-point vibrational energy (Hartree): 0.194626
Internal energy at 0 K (Hartree): -367.26161
Internal energy at 298.15 K (Hartree): -367.251916
Enthalpy at 298.15 K (Hartree): -367.250972
Free energy at 298.15 K (Hartree): -367.296644
Heat capacity at 298.15 K (cal/mol K): 35.82
Atomization energy at 0 K (kcal/mol): -2133.545660216
Atomization energy at 298.15 K (kcal/mol): -2147.01576841
Atomization enthalpy at 298.15 K (kcal/mol): -2159.463664443
Atomization free energy at 298.15 K (kcal/mol): -1986.16638644