Molecule SMILES: CC1OCC2(OC12)C=O
Rotational constants A, B, C (GHz): 3.98421, 1.16814, 1.02313
Dipole moment mu (Debye): 2.4319
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1170.36
Zero-point vibrational energy (Hartree): 0.134435
Internal energy at 0 K (Hartree): -458.958466
Internal energy at 298.15 K (Hartree): -458.950189
Enthalpy at 298.15 K (Hartree): -458.949245
Free energy at 298.15 K (Hartree): -458.99147
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -1682.9245447171
Atomization energy at 298.15 K (kcal/mol): -1692.839814426
Atomization enthalpy at 298.15 K (kcal/mol): -1702.322730434
Atomization free energy at 298.15 K (kcal/mol): -1567.238868004