Molecule SMILES: CC1(O)CC2OC1C2O
Rotational constants A, B, C (GHz): 3.0109, 1.38613, 1.26854
Dipole moment mu (Debye): 2.6042
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1067.2579
Zero-point vibrational energy (Hartree): 0.158593
Internal energy at 0 K (Hartree): -460.132971
Internal energy at 298.15 K (Hartree): -460.124686
Enthalpy at 298.15 K (Hartree): -460.123742
Free energy at 298.15 K (Hartree): -460.165108
Heat capacity at 298.15 K (cal/mol K): 33.284
Atomization energy at 0 K (kcal/mol): -1792.0853828481
Atomization energy at 298.15 K (kcal/mol): -1803.772737973
Atomization enthalpy at 298.15 K (kcal/mol): -1814.441645991
Atomization free energy at 298.15 K (kcal/mol): -1662.48469406