Molecule SMILES: CC1(O)C2OC2C1C=O
Rotational constants A, B, C (GHz): 2.21234, 1.57489, 1.23351
Dipole moment mu (Debye): 1.9188
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1061.2087
Zero-point vibrational energy (Hartree): 0.132594
Internal energy at 0 K (Hartree): -458.925607
Internal energy at 298.15 K (Hartree): -458.916799
Enthalpy at 298.15 K (Hartree): -458.915854
Free energy at 298.15 K (Hartree): -458.959331
Heat capacity at 298.15 K (cal/mol K): 32.692
Atomization energy at 0 K (kcal/mol): -1662.3052264861
Atomization energy at 298.15 K (kcal/mol): -1671.8872889161
Atomization enthalpy at 298.15 K (kcal/mol): -1681.3695774151
Atomization free energy at 298.15 K (kcal/mol): -1547.0713562531