Molecule SMILES: CN(C)C(=O)OC(C)=N
Rotational constants A, B, C (GHz): 3.20822, 1.01625, 0.89957
Dipole moment mu (Debye): 3.2131
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1389.9481
Zero-point vibrational energy (Hartree): 0.156472
Internal energy at 0 K (Hartree): -456.388888
Internal energy at 298.15 K (Hartree): -456.378097
Enthalpy at 298.15 K (Hartree): -456.377153
Free energy at 298.15 K (Hartree): -456.426575
Heat capacity at 298.15 K (cal/mol K): 36.295
Atomization energy at 0 K (kcal/mol): -1791.8004937621
Atomization energy at 298.15 K (kcal/mol): -1801.914683824
Atomization enthalpy at 298.15 K (kcal/mol): -1812.5835918421
Atomization free energy at 298.15 K (kcal/mol): -1665.322289758