Molecule SMILES: CC12C3COC(C13)C2=O
Rotational constants A, B, C (GHz): 2.62593, 1.86145, 1.36337
Dipole moment mu (Debye): 3.9493
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 968.1254
Zero-point vibrational energy (Hartree): 0.136405
Internal energy at 0 K (Hartree): -421.820724
Internal energy at 298.15 K (Hartree): -421.813185
Enthalpy at 298.15 K (Hartree): -421.812241
Free energy at 298.15 K (Hartree): -421.852663
Heat capacity at 298.15 K (cal/mol K): 28.956
Atomization energy at 0 K (kcal/mol): -1733.1660528021
Atomization energy at 298.15 K (kcal/mol): -1743.545051662
Atomization enthalpy at 298.15 K (kcal/mol): -1753.02796767
Atomization free energy at 298.15 K (kcal/mol): -1617.068102676