Molecule SMILES: CC12C3OC(C13)C2C=O
Rotational constants A, B, C (GHz): 2.59661, 1.59438, 1.19298
Dipole moment mu (Debye): 3.4025
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1051.9394
Zero-point vibrational energy (Hartree): 0.134441
Internal energy at 0 K (Hartree): -421.764536
Internal energy at 298.15 K (Hartree): -421.756611
Enthalpy at 298.15 K (Hartree): -421.755667
Free energy at 298.15 K (Hartree): -421.797449
Heat capacity at 298.15 K (cal/mol K): 29.832
Atomization energy at 0 K (kcal/mol): -1697.9075771101
Atomization energy at 298.15 K (kcal/mol): -1708.0443574961
Atomization enthalpy at 298.15 K (kcal/mol): -1717.527273504
Atomization free energy at 298.15 K (kcal/mol): -1582.42082075