Molecule SMILES: CC1OC(C)=NCC1=O
Rotational constants A, B, C (GHz): 2.81742, 1.39675, 1.06808
Dipole moment mu (Debye): 2.0703
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1157.5115
Zero-point vibrational energy (Hartree): 0.146176
Internal energy at 0 K (Hartree): -439.127037
Internal energy at 298.15 K (Hartree): -439.117907
Enthalpy at 298.15 K (Hartree): -439.116963
Free energy at 298.15 K (Hartree): -439.161946
Heat capacity at 298.15 K (cal/mol K): 32.773
Atomization energy at 0 K (kcal/mol): -1776.433425861
Atomization energy at 298.15 K (kcal/mol): -1786.7019831371
Atomization enthalpy at 298.15 K (kcal/mol): -1796.77789515
Atomization free energy at 298.15 K (kcal/mol): -1655.20558966