Molecule SMILES: CC1(C=O)C2OC1C=C2
Rotational constants A, B, C (GHz): 2.49875, 1.91139, 1.39782
Dipole moment mu (Debye): 1.5407
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 953.2633
Zero-point vibrational energy (Hartree): 0.134294
Internal energy at 0 K (Hartree): -421.779177
Internal energy at 298.15 K (Hartree): -421.77131
Enthalpy at 298.15 K (Hartree): -421.770366
Free energy at 298.15 K (Hartree): -421.811502
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1707.0949363791
Atomization energy at 298.15 K (kcal/mol): -1717.268112287
Atomization enthalpy at 298.15 K (kcal/mol): -1726.7510282951
Atomization free energy at 298.15 K (kcal/mol): -1591.239204727