Molecule SMILES: CC(CC#N)C(=O)CO
Rotational constants A, B, C (GHz): 4.23581, 0.7457, 0.70859
Dipole moment mu (Debye): 1.6268
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1579.8442
Zero-point vibrational energy (Hartree): 0.145007
Internal energy at 0 K (Hartree): -439.119143
Internal energy at 298.15 K (Hartree): -439.108986
Enthalpy at 298.15 K (Hartree): -439.108042
Free energy at 298.15 K (Hartree): -439.155391
Heat capacity at 298.15 K (cal/mol K): 35.207
Atomization energy at 0 K (kcal/mol): -1771.4798698151
Atomization energy at 298.15 K (kcal/mol): -1781.1039753481
Atomization enthalpy at 298.15 K (kcal/mol): -1791.1798873611
Atomization free energy at 298.15 K (kcal/mol): -1651.092268165