Molecule SMILES: CCC1(O)COC=NC1
Rotational constants A, B, C (GHz): 3.21716, 1.2371, 1.10452
Dipole moment mu (Debye): 1.6053
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1179.4191
Zero-point vibrational energy (Hartree): 0.17092
Internal energy at 0 K (Hartree): -440.300616
Internal energy at 298.15 K (Hartree): -440.291358
Enthalpy at 298.15 K (Hartree): -440.290414
Free energy at 298.15 K (Hartree): -440.334729
Heat capacity at 298.15 K (cal/mol K): 34.373
Atomization energy at 0 K (kcal/mol): -1885.0131906581
Atomization energy at 298.15 K (kcal/mol): -1896.97853227
Atomization enthalpy at 298.15 K (kcal/mol): -1908.240436293
Atomization free energy at 298.15 K (kcal/mol): -1749.914895521