Molecule SMILES: CC1(COC(=O)C1)C=O
Rotational constants A, B, C (GHz): 3.0672, 1.15029, 1.1035
Dipole moment mu (Debye): 3.5798
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1154.3903
Zero-point vibrational energy (Hartree): 0.134796
Internal energy at 0 K (Hartree): -459.020979
Internal energy at 298.15 K (Hartree): -459.012353
Enthalpy at 298.15 K (Hartree): -459.011408
Free energy at 298.15 K (Hartree): -459.054879
Heat capacity at 298.15 K (cal/mol K): 31.21
Atomization energy at 0 K (kcal/mol): -1722.1520148341
Atomization energy at 298.15 K (kcal/mol): -1731.848283902
Atomization enthalpy at 298.15 K (kcal/mol): -1741.330572401
Atomization free energy at 298.15 K (kcal/mol): -1607.0285861851