Molecule SMILES: CC12OC(CC1=O)C=C2
Rotational constants A, B, C (GHz): 2.42324, 2.02386, 1.5444
Dipole moment mu (Debye): 2.3973
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 920.378
Zero-point vibrational energy (Hartree): 0.136307
Internal energy at 0 K (Hartree): -421.847725
Internal energy at 298.15 K (Hartree): -421.840352
Enthalpy at 298.15 K (Hartree): -421.839408
Free energy at 298.15 K (Hartree): -421.879234
Heat capacity at 298.15 K (cal/mol K): 29.408
Atomization energy at 0 K (kcal/mol): -1750.1094233111
Atomization energy at 298.15 K (kcal/mol): -1760.5925886651
Atomization enthalpy at 298.15 K (kcal/mol): -1770.075504673
Atomization free energy at 298.15 K (kcal/mol): -1633.7416443151