Molecule SMILES: CCCc1c(nc[nH]1)O
Rotational constants A, B, C (GHz): 3.1801, 0.9801, 0.79064
Dipole moment mu (Debye): 2.7428
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1468.5678
Zero-point vibrational energy (Hartree): 0.160231
Internal energy at 0 K (Hartree): -419.257973
Internal energy at 298.15 K (Hartree): -419.248778
Enthalpy at 298.15 K (Hartree): -419.247834
Free energy at 298.15 K (Hartree): -419.292704
Heat capacity at 298.15 K (cal/mol K): 33.715
Atomization energy at 0 K (kcal/mol): -1846.3260057901
Atomization energy at 298.15 K (kcal/mol): -1857.4423277251
Atomization enthalpy at 298.15 K (kcal/mol): -1868.1112357431
Atomization free energy at 298.15 K (kcal/mol): -1718.2489088541