Molecule SMILES: CC12OCOC1CC2O
Rotational constants A, B, C (GHz): 2.08914, 1.78937, 1.59428
Dipole moment mu (Debye): 2.4543
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 989.0642
Zero-point vibrational energy (Hartree): 0.158932
Internal energy at 0 K (Hartree): -460.150204
Internal energy at 298.15 K (Hartree): -460.141852
Enthalpy at 298.15 K (Hartree): -460.140908
Free energy at 298.15 K (Hartree): -460.182877
Heat capacity at 298.15 K (cal/mol K): 32.246
Atomization energy at 0 K (kcal/mol): -1802.8992454451
Atomization energy at 298.15 K (kcal/mol): -1814.544557467
Atomization enthalpy at 298.15 K (kcal/mol): -1825.2134654851
Atomization free energy at 298.15 K (kcal/mol): -1673.634901481