Molecule SMILES: CCCc1c(cn[nH]1)O
Rotational constants A, B, C (GHz): 3.05501, 0.99346, 0.79505
Dipole moment mu (Debye): 3.8773
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1461.3656
Zero-point vibrational energy (Hartree): 0.159671
Internal energy at 0 K (Hartree): -419.229457
Internal energy at 298.15 K (Hartree): -419.219958
Enthalpy at 298.15 K (Hartree): -419.219014
Free energy at 298.15 K (Hartree): -419.264948
Heat capacity at 298.15 K (cal/mol K): 34.074
Atomization energy at 0 K (kcal/mol): -1828.4319591461
Atomization energy at 298.15 K (kcal/mol): -1839.3575183451
Atomization enthalpy at 298.15 K (kcal/mol): -1850.0264263631
Atomization free energy at 298.15 K (kcal/mol): -1700.8317690501