Molecule SMILES: COC(=O)C(C)(N)C#N
Rotational constants A, B, C (GHz): 2.27752, 1.29515, 1.11583
Dipole moment mu (Debye): 2.712
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1190.0817
Zero-point vibrational energy (Hartree): 0.13379
Internal energy at 0 K (Hartree): -455.180197
Internal energy at 298.15 K (Hartree): -455.169948
Enthalpy at 298.15 K (Hartree): -455.169003
Free energy at 298.15 K (Hartree): -455.215772
Heat capacity at 298.15 K (cal/mol K): 35.56
Atomization energy at 0 K (kcal/mol): -1661.1876329571
Atomization energy at 298.15 K (kcal/mol): -1669.864827409
Atomization enthalpy at 298.15 K (kcal/mol): -1679.347115908
Atomization free energy at 298.15 K (kcal/mol): -1546.7550917171