Molecule SMILES: CCC(C)C=O
Rotational constants A, B, C (GHz): 5.92856, 2.12695, 1.72359
Dipole moment mu (Debye): 2.7619
Isotropic polarizability alpha (Bohr^3): 57.5
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 739.4896
Zero-point vibrational energy (Hartree): 0.140783
Internal energy at 0 K (Hartree): -271.651913
Internal energy at 298.15 K (Hartree): -271.644175
Enthalpy at 298.15 K (Hartree): -271.643231
Free energy at 298.15 K (Hartree): -271.683985
Heat capacity at 298.15 K (cal/mol K): 26.342
Atomization energy at 0 K (kcal/mol): -1475.113016696
Atomization energy at 298.15 K (kcal/mol): -1484.4773335031
Atomization enthalpy at 298.15 K (kcal/mol): -1493.369136033
Atomization free energy at 298.15 K (kcal/mol): -1373.364942382