Molecule SMILES: CNC(C)C(=O)OC=N
Rotational constants A, B, C (GHz): 4.06566, 0.78676, 0.72781
Dipole moment mu (Debye): 1.4531
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1607.8048
Zero-point vibrational energy (Hartree): 0.15712
Internal energy at 0 K (Hartree): -456.364747
Internal energy at 298.15 K (Hartree): -456.354321
Enthalpy at 298.15 K (Hartree): -456.353377
Free energy at 298.15 K (Hartree): -456.401286
Heat capacity at 298.15 K (cal/mol K): 35.89
Atomization energy at 0 K (kcal/mol): -1776.6517989931
Atomization energy at 298.15 K (kcal/mol): -1786.9950298401
Atomization enthalpy at 298.15 K (kcal/mol): -1797.6639378581
Atomization free energy at 298.15 K (kcal/mol): -1649.453214657