Molecule SMILES: OCC1(COC=N)CN1
Rotational constants A, B, C (GHz): 2.43796, 1.23326, 1.04741
Dipole moment mu (Debye): 3.5701
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1227.4106
Zero-point vibrational energy (Hartree): 0.159002
Internal energy at 0 K (Hartree): -456.304558
Internal energy at 298.15 K (Hartree): -456.295069
Enthalpy at 298.15 K (Hartree): -456.294125
Free energy at 298.15 K (Hartree): -456.340124
Heat capacity at 298.15 K (cal/mol K): 34.023
Atomization energy at 0 K (kcal/mol): -1738.8826597921
Atomization energy at 298.15 K (kcal/mol): -1749.813866572
Atomization enthalpy at 298.15 K (kcal/mol): -1760.48277459
Atomization free energy at 298.15 K (kcal/mol): -1611.073509199