Molecule SMILES: CC1(COC=N)COC1
Rotational constants A, B, C (GHz): 3.49124, 0.85766, 0.7967
Dipole moment mu (Debye): 2.6671
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1497.3727
Zero-point vibrational energy (Hartree): 0.169418
Internal energy at 0 K (Hartree): -440.258013
Internal energy at 298.15 K (Hartree): -440.248203
Enthalpy at 298.15 K (Hartree): -440.247259
Free energy at 298.15 K (Hartree): -440.29434
Heat capacity at 298.15 K (cal/mol K): 34.294
Atomization energy at 0 K (kcal/mol): -1858.2794247311
Atomization energy at 298.15 K (kcal/mol): -1869.898381375
Atomization enthalpy at 298.15 K (kcal/mol): -1881.160285398
Atomization free energy at 298.15 K (kcal/mol): -1724.57043452