Molecule SMILES: CC(C)(CNCC#N)O
Rotational constants A, B, C (GHz): 3.87071, 0.68096, 0.66323
Dipole moment mu (Debye): 4.9616
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1758.4199
Zero-point vibrational energy (Hartree): 0.180076
Internal energy at 0 K (Hartree): -420.414827
Internal energy at 298.15 K (Hartree): -420.403994
Enthalpy at 298.15 K (Hartree): -420.40305
Free energy at 298.15 K (Hartree): -420.450979
Heat capacity at 298.15 K (cal/mol K): 39.027
Atomization energy at 0 K (kcal/mol): -1944.410682562
Atomization energy at 298.15 K (kcal/mol): -1956.276250243
Atomization enthalpy at 298.15 K (kcal/mol): -1968.131150271
Atomization free energy at 298.15 K (kcal/mol): -1803.854314143