Molecule SMILES: CC1(O)CCOC=NC1
Rotational constants A, B, C (GHz): 2.64651, 1.4557, 1.18013
Dipole moment mu (Debye): 1.8301
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1120.0829
Zero-point vibrational energy (Hartree): 0.170842
Internal energy at 0 K (Hartree): -440.292295
Internal energy at 298.15 K (Hartree): -440.283222
Enthalpy at 298.15 K (Hartree): -440.282278
Free energy at 298.15 K (Hartree): -440.325898
Heat capacity at 298.15 K (cal/mol K): 34.411
Atomization energy at 0 K (kcal/mol): -1879.7916882691
Atomization energy at 298.15 K (kcal/mol): -1891.873119046
Atomization enthalpy at 298.15 K (kcal/mol): -1903.135023069
Atomization free energy at 298.15 K (kcal/mol): -1744.373363542