Molecule SMILES: Cc1conc1O
Rotational constants A, B, C (GHz): 3.83551, 3.31527, 1.798
Dipole moment mu (Debye): 2.0641
Isotropic polarizability alpha (Bohr^3): 51.68
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 656.0448
Zero-point vibrational energy (Hartree): 0.09054
Internal energy at 0 K (Hartree): -360.514766
Internal energy at 298.15 K (Hartree): -360.508513
Enthalpy at 298.15 K (Hartree): -360.507569
Free energy at 298.15 K (Hartree): -360.544911
Heat capacity at 298.15 K (cal/mol K): 22.563
Atomization energy at 0 K (kcal/mol): -1200.6092046461
Atomization energy at 298.15 K (kcal/mol): -1207.350533833
Atomization enthalpy at 298.15 K (kcal/mol): -1213.869724834
Atomization free energy at 298.15 K (kcal/mol): -1121.388075923