Molecule SMILES: CC(C=O)C(CO)C#N
Rotational constants A, B, C (GHz): 2.33618, 1.12014, 0.79502
Dipole moment mu (Debye): 3.9513
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1396.1689
Zero-point vibrational energy (Hartree): 0.144625
Internal energy at 0 K (Hartree): -439.101105
Internal energy at 298.15 K (Hartree): -439.09069
Enthalpy at 298.15 K (Hartree): -439.089746
Free energy at 298.15 K (Hartree): -439.137872
Heat capacity at 298.15 K (cal/mol K): 35.611
Atomization energy at 0 K (kcal/mol): -1760.1608624731
Atomization energy at 298.15 K (kcal/mol): -1769.623070684
Atomization enthalpy at 298.15 K (kcal/mol): -1779.698982697
Atomization free energy at 298.15 K (kcal/mol): -1640.098937994