Molecule SMILES: CCC(=O)c1cnoc1
Rotational constants A, B, C (GHz): 4.57579, 0.95975, 0.80115
Dipole moment mu (Debye): 3.1867
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1375.0597
Zero-point vibrational energy (Hartree): 0.123648
Internal energy at 0 K (Hartree): -437.903679
Internal energy at 298.15 K (Hartree): -437.895243
Enthalpy at 298.15 K (Hartree): -437.894298
Free energy at 298.15 K (Hartree): -437.937908
Heat capacity at 298.15 K (cal/mol K): 29.707
Atomization energy at 0 K (kcal/mol): -1636.6168905531
Atomization energy at 298.15 K (kcal/mol): -1645.543833587
Atomization enthalpy at 298.15 K (kcal/mol): -1654.433126081
Atomization free energy at 298.15 K (kcal/mol): -1528.333310004