Molecule SMILES: COC1COC(C1)C=O
Rotational constants A, B, C (GHz): 3.56737, 0.98976, 0.86717
Dipole moment mu (Debye): 1.7704
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1360.1946
Zero-point vibrational energy (Hartree): 0.157739
Internal energy at 0 K (Hartree): -460.160032
Internal energy at 298.15 K (Hartree): -460.150801
Enthalpy at 298.15 K (Hartree): -460.149857
Free energy at 298.15 K (Hartree): -460.195428
Heat capacity at 298.15 K (cal/mol K): 32.443
Atomization energy at 0 K (kcal/mol): -1809.0664038971
Atomization energy at 298.15 K (kcal/mol): -1820.160135508
Atomization enthalpy at 298.15 K (kcal/mol): -1830.829043526
Atomization free energy at 298.15 K (kcal/mol): -1681.51076694