Molecule SMILES: COC(C)C(=O)NC=N
Rotational constants A, B, C (GHz): 2.24326, 1.07583, 0.87862
Dipole moment mu (Debye): 1.5651
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1409.7999
Zero-point vibrational energy (Hartree): 0.157948
Internal energy at 0 K (Hartree): -456.37647
Internal energy at 298.15 K (Hartree): -456.366277
Enthalpy at 298.15 K (Hartree): -456.365333
Free energy at 298.15 K (Hartree): -456.412225
Heat capacity at 298.15 K (cal/mol K): 35.612
Atomization energy at 0 K (kcal/mol): -1784.0080870001
Atomization energy at 298.15 K (kcal/mol): -1794.497527444
Atomization enthalpy at 298.15 K (kcal/mol): -1805.166435462
Atomization free energy at 298.15 K (kcal/mol): -1656.317535608