Molecule SMILES: COC=NC(C)CC=O
Rotational constants A, B, C (GHz): 3.05, 0.70596, 0.59493
Dipole moment mu (Debye): 5.6349
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1859.4171
Zero-point vibrational energy (Hartree): 0.166911
Internal energy at 0 K (Hartree): -440.285815
Internal energy at 298.15 K (Hartree): -440.274823
Enthalpy at 298.15 K (Hartree): -440.273879
Free energy at 298.15 K (Hartree): -440.323985
Heat capacity at 298.15 K (cal/mol K): 36.889
Atomization energy at 0 K (kcal/mol): -1875.7254299491
Atomization energy at 298.15 K (kcal/mol): -1886.602670955
Atomization enthalpy at 298.15 K (kcal/mol): -1897.864574978
Atomization free energy at 298.15 K (kcal/mol): -1743.172938825