Molecule SMILES: CC(CO)C1NC1C#N
Rotational constants A, B, C (GHz): 3.24557, 0.91729, 0.79611
Dipole moment mu (Debye): 4.0703
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1437.6504
Zero-point vibrational energy (Hartree): 0.158557
Internal energy at 0 K (Hartree): -419.184355
Internal energy at 298.15 K (Hartree): -419.174554
Enthalpy at 298.15 K (Hartree): -419.17361
Free energy at 298.15 K (Hartree): -419.220033
Heat capacity at 298.15 K (cal/mol K): 35.149
Atomization energy at 0 K (kcal/mol): -1800.130048228
Atomization energy at 298.15 K (kcal/mol): -1810.866099709
Atomization enthalpy at 298.15 K (kcal/mol): -1821.535007727
Atomization free energy at 298.15 K (kcal/mol): -1672.647202315