Molecule SMILES: Cc1cocc1C(=O)C
Rotational constants A, B, C (GHz): 2.57267, 1.49878, 0.95823
Dipole moment mu (Debye): 2.1328
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1192.523
Zero-point vibrational energy (Hartree): 0.134992
Internal energy at 0 K (Hartree): -421.886244
Internal energy at 298.15 K (Hartree): -421.877432
Enthalpy at 298.15 K (Hartree): -421.876488
Free energy at 298.15 K (Hartree): -421.920152
Heat capacity at 298.15 K (cal/mol K): 31.805
Atomization energy at 0 K (kcal/mol): -1774.280442482
Atomization energy at 298.15 K (kcal/mol): -1783.860622385
Atomization enthalpy at 298.15 K (kcal/mol): -1793.343538393
Atomization free energy at 298.15 K (kcal/mol): -1659.418057577