Molecule SMILES: OC12C3CC(C13)C2C=O
Rotational constants A, B, C (GHz): 2.62489, 1.53761, 1.17212
Dipole moment mu (Debye): 3.0414
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1059.4001
Zero-point vibrational energy (Hartree): 0.135224
Internal energy at 0 K (Hartree): -421.771148
Internal energy at 298.15 K (Hartree): -421.763387
Enthalpy at 298.15 K (Hartree): -421.762443
Free energy at 298.15 K (Hartree): -421.803884
Heat capacity at 298.15 K (cal/mol K): 29.959
Atomization energy at 0 K (kcal/mol): -1702.0566666181
Atomization energy at 298.15 K (kcal/mol): -1712.2963584801
Atomization enthalpy at 298.15 K (kcal/mol): -1721.779274488
Atomization free energy at 298.15 K (kcal/mol): -1586.458841165