Molecule SMILES: Cc1ccoc1OC=O
Rotational constants A, B, C (GHz): 3.11372, 1.19008, 0.89955
Dipole moment mu (Debye): 3.763
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1237.5039
Zero-point vibrational energy (Hartree): 0.111299
Internal energy at 0 K (Hartree): -457.811723
Internal energy at 298.15 K (Hartree): -457.803271
Enthalpy at 298.15 K (Hartree): -457.802327
Free energy at 298.15 K (Hartree): -457.84627
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1591.184611444
Atomization energy at 298.15 K (kcal/mol): -1599.2129615901
Atomization enthalpy at 298.15 K (kcal/mol): -1607.5098855881
Atomization free energy at 298.15 K (kcal/mol): -1489.8381428901