Molecule SMILES: CC1(C=O)C2C3OC2C13
Rotational constants A, B, C (GHz): 2.92604, 1.66149, 1.22879
Dipole moment mu (Debye): 3.1306
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1008.0641
Zero-point vibrational energy (Hartree): 0.133569
Internal energy at 0 K (Hartree): -421.735676
Internal energy at 298.15 K (Hartree): -421.727801
Enthalpy at 298.15 K (Hartree): -421.726857
Free energy at 298.15 K (Hartree): -421.768559
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1679.7976673701
Atomization energy at 298.15 K (kcal/mol): -1689.965823206
Atomization enthalpy at 298.15 K (kcal/mol): -1699.448739214
Atomization free energy at 298.15 K (kcal/mol): -1564.29208574