Molecule SMILES: c1c2c([nH]n1)CCCC2
Rotational constants A, B, C (GHz): 3.37237, 1.48897, 1.07781
Dipole moment mu (Debye): 2.7218
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1111.8586
Zero-point vibrational energy (Hartree): 0.164682
Internal energy at 0 K (Hartree): -382.120342
Internal energy at 298.15 K (Hartree): -382.113215
Enthalpy at 298.15 K (Hartree): -382.112271
Free energy at 298.15 K (Hartree): -382.151777
Heat capacity at 298.15 K (cal/mol K): 28.733
Atomization energy at 0 K (kcal/mol): -1896.6371673741
Atomization energy at 298.15 K (kcal/mol): -1909.0518054301
Atomization enthalpy at 298.15 K (kcal/mol): -1919.720713448
Atomization free energy at 298.15 K (kcal/mol): -1766.7478244461