Molecule SMILES: CCC(C)(O)C=O
Rotational constants A, B, C (GHz): 3.74016, 1.89062, 1.75707
Dipole moment mu (Debye): 2.8744
Isotropic polarizability alpha (Bohr^3): 60.49
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 819.1713
Zero-point vibrational energy (Hartree): 0.144499
Internal energy at 0 K (Hartree): -346.869041
Internal energy at 298.15 K (Hartree): -346.860113
Enthalpy at 298.15 K (Hartree): -346.859169
Free energy at 298.15 K (Hartree): -346.902288
Heat capacity at 298.15 K (cal/mol K): 31.318
Atomization energy at 0 K (kcal/mol): -1570.838887137
Atomization energy at 298.15 K (kcal/mol): -1580.3450209781
Atomization enthalpy at 298.15 K (kcal/mol): -1589.829192004
Atomization free energy at 298.15 K (kcal/mol): -1460.444993821