Molecule SMILES: CCC1OC1COC=N
Rotational constants A, B, C (GHz): 3.99145, 0.71836, 0.68882
Dipole moment mu (Debye): 4.297
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1711.7388
Zero-point vibrational energy (Hartree): 0.169069
Internal energy at 0 K (Hartree): -440.260968
Internal energy at 298.15 K (Hartree): -440.250928
Enthalpy at 298.15 K (Hartree): -440.249984
Free energy at 298.15 K (Hartree): -440.297454
Heat capacity at 298.15 K (cal/mol K): 35.057
Atomization energy at 0 K (kcal/mol): -1860.1337138261
Atomization energy at 298.15 K (kcal/mol): -1871.6083434
Atomization enthalpy at 298.15 K (kcal/mol): -1882.870247423
Atomization free energy at 298.15 K (kcal/mol): -1726.524497546