Molecule SMILES: CC1(C=O)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.67795, 1.16808, 1.04085
Dipole moment mu (Debye): 3.5041
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1181.39
Zero-point vibrational energy (Hartree): 0.12125
Internal energy at 0 K (Hartree): -437.892831
Internal energy at 298.15 K (Hartree): -437.883235
Enthalpy at 298.15 K (Hartree): -437.882291
Free energy at 298.15 K (Hartree): -437.927522
Heat capacity at 298.15 K (cal/mol K): 33.511
Atomization energy at 0 K (kcal/mol): -1629.8096729211
Atomization energy at 298.15 K (kcal/mol): -1638.008705515
Atomization enthalpy at 298.15 K (kcal/mol): -1646.898625518
Atomization free energy at 298.15 K (kcal/mol): -1521.81600153