Molecule SMILES: c1c2c(on1)CCCC2
Rotational constants A, B, C (GHz): 3.38612, 1.50458, 1.08713
Dipole moment mu (Debye): 3.6376
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1090.9012
Zero-point vibrational energy (Hartree): 0.151498
Internal energy at 0 K (Hartree): -401.973586
Internal energy at 298.15 K (Hartree): -401.966651
Enthalpy at 298.15 K (Hartree): -401.965706
Free energy at 298.15 K (Hartree): -402.004928
Heat capacity at 298.15 K (cal/mol K): 27.7
Atomization energy at 0 K (kcal/mol): -1816.8173950651
Atomization energy at 298.15 K (kcal/mol): -1828.4639621051
Atomization enthalpy at 298.15 K (kcal/mol): -1838.539246609
Atomization free energy at 298.15 K (kcal/mol): -1693.6072579331