Molecule SMILES: CCc1[nH]c(c(n1)O)C
Rotational constants A, B, C (GHz): 3.18852, 1.08622, 0.84721
Dipole moment mu (Debye): 2.7156
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.1834
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1397.0606
Zero-point vibrational energy (Hartree): 0.159346
Internal energy at 0 K (Hartree): -419.267591
Internal energy at 298.15 K (Hartree): -419.257955
Enthalpy at 298.15 K (Hartree): -419.257011
Free energy at 298.15 K (Hartree): -419.302824
Heat capacity at 298.15 K (cal/mol K): 34.837
Atomization energy at 0 K (kcal/mol): -1852.361387352
Atomization energy at 298.15 K (kcal/mol): -1863.200977818
Atomization enthalpy at 298.15 K (kcal/mol): -1873.869885836
Atomization free energy at 298.15 K (kcal/mol): -1724.599299934