Molecule SMILES: c1[nH]c2c(n1)CCCC2
Rotational constants A, B, C (GHz): 3.33211, 1.52939, 1.09445
Dipole moment mu (Debye): 3.4465
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1100.9381
Zero-point vibrational energy (Hartree): 0.164432
Internal energy at 0 K (Hartree): -382.138825
Internal energy at 298.15 K (Hartree): -382.131691
Enthalpy at 298.15 K (Hartree): -382.130747
Free energy at 298.15 K (Hartree): -382.17022
Heat capacity at 298.15 K (cal/mol K): 28.866
Atomization energy at 0 K (kcal/mol): -1908.2354162211
Atomization energy at 298.15 K (kcal/mol): -1920.6456617141
Atomization enthalpy at 298.15 K (kcal/mol): -1931.314569732
Atomization free energy at 298.15 K (kcal/mol): -1778.3209729331