Molecule SMILES: c1c2c(no1)CCCC2
Rotational constants A, B, C (GHz): 3.36763, 1.49918, 1.08309
Dipole moment mu (Debye): 3.4264
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1092.8798
Zero-point vibrational energy (Hartree): 0.151389
Internal energy at 0 K (Hartree): -401.971647
Internal energy at 298.15 K (Hartree): -401.964706
Enthalpy at 298.15 K (Hartree): -401.963762
Free energy at 298.15 K (Hartree): -402.003011
Heat capacity at 298.15 K (cal/mol K): 27.822
Atomization energy at 0 K (kcal/mol): -1815.600655114
Atomization energy at 298.15 K (kcal/mol): -1827.2434571
Atomization enthalpy at 298.15 K (kcal/mol): -1837.319369113
Atomization free energy at 298.15 K (kcal/mol): -1692.4043231801