Molecule SMILES: CC1=C(C)C2OC1C2O
Rotational constants A, B, C (GHz): 2.70287, 1.38698, 1.13373
Dipole moment mu (Debye): 1.8541
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1157.3879
Zero-point vibrational energy (Hartree): 0.158329
Internal energy at 0 K (Hartree): -422.992631
Internal energy at 298.15 K (Hartree): -422.984013
Enthalpy at 298.15 K (Hartree): -422.983069
Free energy at 298.15 K (Hartree): -423.025555
Heat capacity at 298.15 K (cal/mol K): 33.054
Atomization energy at 0 K (kcal/mol): -1840.6966225511
Atomization energy at 298.15 K (kcal/mol): -1852.1756446881
Atomization enthalpy at 298.15 K (kcal/mol): -1862.844552706
Atomization free energy at 298.15 K (kcal/mol): -1711.8458070181