Molecule SMILES: c1cocc1COC=O
Rotational constants A, B, C (GHz): 4.60322, 0.87331, 0.77514
Dipole moment mu (Debye): 4.0744
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1392.6031
Zero-point vibrational energy (Hartree): 0.11262
Internal energy at 0 K (Hartree): -457.804053
Internal energy at 298.15 K (Hartree): -457.79602
Enthalpy at 298.15 K (Hartree): -457.795076
Free energy at 298.15 K (Hartree): -457.838675
Heat capacity at 298.15 K (cal/mol K): 28.05
Atomization energy at 0 K (kcal/mol): -1586.3716174141
Atomization energy at 298.15 K (kcal/mol): -1594.662893831
Atomization enthalpy at 298.15 K (kcal/mol): -1602.959817829
Atomization free energy at 298.15 K (kcal/mol): -1485.0722120351