Molecule SMILES: CC(=O)C1C2OC1C=C2
Rotational constants A, B, C (GHz): 3.70995, 1.28497, 1.15197
Dipole moment mu (Debye): 2.371
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1086.9956
Zero-point vibrational energy (Hartree): 0.134993
Internal energy at 0 K (Hartree): -421.788033
Internal energy at 298.15 K (Hartree): -421.780199
Enthalpy at 298.15 K (Hartree): -421.779254
Free energy at 298.15 K (Hartree): -421.8214
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1712.652156083
Atomization energy at 298.15 K (kcal/mol): -1722.8460397881
Atomization enthalpy at 298.15 K (kcal/mol): -1732.328328287
Atomization free energy at 298.15 K (kcal/mol): -1597.450288809