Molecule SMILES: CCc1c(n[nH]c1O)C
Rotational constants A, B, C (GHz): 1.87296, 1.73933, 0.97109
Dipole moment mu (Debye): 2.5541
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1238.2263
Zero-point vibrational energy (Hartree): 0.158891
Internal energy at 0 K (Hartree): -419.241611
Internal energy at 298.15 K (Hartree): -419.23186
Enthalpy at 298.15 K (Hartree): -419.230916
Free energy at 298.15 K (Hartree): -419.276646
Heat capacity at 298.15 K (cal/mol K): 35.161
Atomization energy at 0 K (kcal/mol): -1836.058703532
Atomization energy at 298.15 K (kcal/mol): -1846.826130463
Atomization enthalpy at 298.15 K (kcal/mol): -1857.495038481
Atomization free energy at 298.15 K (kcal/mol): -1708.1723693321