Molecule SMILES: COC(C)C(=O)OC=N
Rotational constants A, B, C (GHz): 2.48429, 1.12855, 0.81709
Dipole moment mu (Debye): 0.7292
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1402.1409
Zero-point vibrational energy (Hartree): 0.144322
Internal energy at 0 K (Hartree): -476.240824
Internal energy at 298.15 K (Hartree): -476.230465
Enthalpy at 298.15 K (Hartree): -476.229521
Free energy at 298.15 K (Hartree): -476.277629
Heat capacity at 298.15 K (cal/mol K): 35.015
Atomization energy at 0 K (kcal/mol): -1711.1599396811
Atomization energy at 298.15 K (kcal/mol): -1720.6566608871
Atomization enthalpy at 298.15 K (kcal/mol): -1730.7325729
Atomization free energy at 298.15 K (kcal/mol): -1590.865836872