Molecule SMILES: CCc1c(c([nH]n1)C)O
Rotational constants A, B, C (GHz): 2.93239, 1.23768, 0.93887
Dipole moment mu (Debye): 1.1041
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1292.4025
Zero-point vibrational energy (Hartree): 0.158771
Internal energy at 0 K (Hartree): -419.238992
Internal energy at 298.15 K (Hartree): -419.229021
Enthalpy at 298.15 K (Hartree): -419.228077
Free energy at 298.15 K (Hartree): -419.274427
Heat capacity at 298.15 K (cal/mol K): 35.299
Atomization energy at 0 K (kcal/mol): -1834.415257461
Atomization energy at 298.15 K (kcal/mol): -1845.044632412
Atomization enthalpy at 298.15 K (kcal/mol): -1855.71354043
Atomization free energy at 298.15 K (kcal/mol): -1706.7799268611