Molecule SMILES: CCc1[nH]c(c(n1)C)O
Rotational constants A, B, C (GHz): 3.11188, 1.08276, 0.85796
Dipole moment mu (Debye): 2.2814
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1394.0185
Zero-point vibrational energy (Hartree): 0.158578
Internal energy at 0 K (Hartree): -419.260166
Internal energy at 298.15 K (Hartree): -419.250218
Enthalpy at 298.15 K (Hartree): -419.249274
Free energy at 298.15 K (Hartree): -419.295904
Heat capacity at 298.15 K (cal/mol K): 35.341
Atomization energy at 0 K (kcal/mol): -1847.7021330271
Atomization energy at 298.15 K (kcal/mol): -1858.3459406851
Atomization enthalpy at 298.15 K (kcal/mol): -1869.014848703
Atomization free energy at 298.15 K (kcal/mol): -1720.2569376541