Molecule SMILES: COc1cnc(o1)CO
Rotational constants A, B, C (GHz): 3.26348, 1.09008, 0.86799
Dipole moment mu (Debye): 1.9907
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1308.5959
Zero-point vibrational energy (Hartree): 0.123771
Internal energy at 0 K (Hartree): -475.03408
Internal energy at 298.15 K (Hartree): -475.025135
Enthalpy at 298.15 K (Hartree): -475.024191
Free energy at 298.15 K (Hartree): -475.069741
Heat capacity at 298.15 K (cal/mol K): 30.797
Atomization energy at 0 K (kcal/mol): -1581.7688388991
Atomization energy at 298.15 K (kcal/mol): -1590.3757523431
Atomization enthalpy at 298.15 K (kcal/mol): -1599.265672346
Atomization free energy at 298.15 K (kcal/mol): -1474.1278275661