Molecule SMILES: Cc1conc1CCO
Rotational constants A, B, C (GHz): 2.98421, 1.01426, 0.80772
Dipole moment mu (Debye): 1.9522
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1401.4555
Zero-point vibrational energy (Hartree): 0.146948
Internal energy at 0 K (Hartree): -439.083244
Internal energy at 298.15 K (Hartree): -439.073973
Enthalpy at 298.15 K (Hartree): -439.073029
Free energy at 298.15 K (Hartree): -439.118569
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1748.952924224
Atomization energy at 298.15 K (kcal/mol): -1759.133002731
Atomization enthalpy at 298.15 K (kcal/mol): -1769.208914744
Atomization free energy at 298.15 K (kcal/mol): -1627.986131767