Molecule SMILES: CCc1c(cccn1)O
Rotational constants A, B, C (GHz): 2.67638, 1.47488, 1.02905
Dipole moment mu (Debye): 1.1295
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1172.9437
Zero-point vibrational energy (Hartree): 0.14909
Internal energy at 0 K (Hartree): -402.018097
Internal energy at 298.15 K (Hartree): -402.009834
Enthalpy at 298.15 K (Hartree): -402.00889
Free energy at 298.15 K (Hartree): -402.051041
Heat capacity at 298.15 K (cal/mol K): 31.515
Atomization energy at 0 K (kcal/mol): -1844.748448164
Atomization energy at 298.15 K (kcal/mol): -1855.5616832521
Atomization enthalpy at 298.15 K (kcal/mol): -1865.637595265
Atomization free energy at 298.15 K (kcal/mol): -1722.54358045