Molecule SMILES: CC(C)n1cc[nH]c1=O
Rotational constants A, B, C (GHz): 2.64527, 1.33769, 1.10267
Dipole moment mu (Debye): 3.391
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1183.1676
Zero-point vibrational energy (Hartree): 0.159725
Internal energy at 0 K (Hartree): -419.275402
Internal energy at 298.15 K (Hartree): -419.26631
Enthalpy at 298.15 K (Hartree): -419.265366
Free energy at 298.15 K (Hartree): -419.309578
Heat capacity at 298.15 K (cal/mol K): 33.917
Atomization energy at 0 K (kcal/mol): -1857.262860151
Atomization energy at 298.15 K (kcal/mol): -1868.443815513
Atomization enthalpy at 298.15 K (kcal/mol): -1879.112723531
Atomization free energy at 298.15 K (kcal/mol): -1728.83749572