Molecule SMILES: c1c2c(co1)CCCC2
Rotational constants A, B, C (GHz): 3.35827, 1.46324, 1.06339
Dipole moment mu (Debye): 1.1959
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1123.7011
Zero-point vibrational energy (Hartree): 0.16327
Internal energy at 0 K (Hartree): -385.942982
Internal energy at 298.15 K (Hartree): -385.935879
Enthalpy at 298.15 K (Hartree): -385.934935
Free energy at 298.15 K (Hartree): -385.974434
Heat capacity at 298.15 K (cal/mol K): 28.865
Atomization energy at 0 K (kcal/mol): -1946.217280973
Atomization energy at 298.15 K (kcal/mol): -1958.6476067541
Atomization enthalpy at 298.15 K (kcal/mol): -1969.316514772
Atomization free energy at 298.15 K (kcal/mol): -1816.698795864