Molecule SMILES: CC12COC1CC2CO
Rotational constants A, B, C (GHz): 2.50492, 1.24803, 1.11439
Dipole moment mu (Debye): 1.8096
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1217.9391
Zero-point vibrational energy (Hartree): 0.181648
Internal energy at 0 K (Hartree): -424.186721
Internal energy at 298.15 K (Hartree): -424.177457
Enthalpy at 298.15 K (Hartree): -424.176513
Free energy at 298.15 K (Hartree): -424.221268
Heat capacity at 298.15 K (cal/mol K): 34.572
Atomization energy at 0 K (kcal/mol): -1962.147224447
Atomization energy at 298.15 K (kcal/mol): -1974.997981258
Atomization enthalpy at 298.15 K (kcal/mol): -1986.852881286
Atomization free energy at 298.15 K (kcal/mol): -1820.943894249