Molecule SMILES: CCc1c(c(no1)O)C
Rotational constants A, B, C (GHz): 2.9517, 1.21864, 0.92331
Dipole moment mu (Debye): 2.1129
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1283.2261
Zero-point vibrational energy (Hartree): 0.146661
Internal energy at 0 K (Hartree): -439.102543
Internal energy at 298.15 K (Hartree): -439.093209
Enthalpy at 298.15 K (Hartree): -439.092265
Free energy at 298.15 K (Hartree): -439.137459
Heat capacity at 298.15 K (cal/mol K): 33.41
Atomization energy at 0 K (kcal/mol): -1761.0632204151
Atomization energy at 298.15 K (kcal/mol): -1771.2037658551
Atomization enthalpy at 298.15 K (kcal/mol): -1781.279677868
Atomization free energy at 298.15 K (kcal/mol): -1639.8397767771