Molecule SMILES: CC1OCOC1CC=O
Rotational constants A, B, C (GHz): 3.23124, 0.99077, 0.821
Dipole moment mu (Debye): 1.9397
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1388.8873
Zero-point vibrational energy (Hartree): 0.157687
Internal energy at 0 K (Hartree): -460.172369
Internal energy at 298.15 K (Hartree): -460.163047
Enthalpy at 298.15 K (Hartree): -460.162103
Free energy at 298.15 K (Hartree): -460.208058
Heat capacity at 298.15 K (cal/mol K): 32.629
Atomization energy at 0 K (kcal/mol): -1816.8079824301
Atomization energy at 298.15 K (kcal/mol): -1827.844610722
Atomization enthalpy at 298.15 K (kcal/mol): -1838.51351874
Atomization free energy at 298.15 K (kcal/mol): -1689.43620561