Molecule SMILES: Cc1cocc1CC=O
Rotational constants A, B, C (GHz): 2.94586, 1.19262, 0.92781
Dipole moment mu (Debye): 1.7408
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1239.0978
Zero-point vibrational energy (Hartree): 0.134866
Internal energy at 0 K (Hartree): -421.868759
Internal energy at 298.15 K (Hartree): -421.859962
Enthalpy at 298.15 K (Hartree): -421.859018
Free energy at 298.15 K (Hartree): -421.903442
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1763.3084476171
Atomization energy at 298.15 K (kcal/mol): -1772.898040155
Atomization enthalpy at 298.15 K (kcal/mol): -1782.380956163
Atomization free energy at 298.15 K (kcal/mol): -1648.932382187