Molecule SMILES: C1CC(C1)C=O
Rotational constants A, B, C (GHz): 9.64201, 2.2122, 1.97612
Dipole moment mu (Debye): 2.8867
Isotropic polarizability alpha (Bohr^3): 54.48
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 636.1846
Zero-point vibrational energy (Hartree): 0.119748
Internal energy at 0 K (Hartree): -270.431243
Internal energy at 298.15 K (Hartree): -270.425177
Enthalpy at 298.15 K (Hartree): -270.424232
Free energy at 298.15 K (Hartree): -270.46122
Heat capacity at 298.15 K (cal/mol K): 21.345
Atomization energy at 0 K (kcal/mol): -1336.98322558
Atomization energy at 298.15 K (kcal/mol): -1345.619631947
Atomization enthalpy at 298.15 K (kcal/mol): -1353.324814958
Atomization free energy at 298.15 K (kcal/mol): -1247.291481683