Molecule SMILES: OCCN=C1OC2CC12
Rotational constants A, B, C (GHz): 5.55505, 0.77749, 0.72343
Dipole moment mu (Debye): 4.2606
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1559.5197
Zero-point vibrational energy (Hartree): 0.147329
Internal energy at 0 K (Hartree): -439.042765
Internal energy at 298.15 K (Hartree): -439.034278
Enthalpy at 298.15 K (Hartree): -439.033334
Free energy at 298.15 K (Hartree): -439.07698
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -1723.551987413
Atomization energy at 298.15 K (kcal/mol): -1734.224032976
Atomization enthalpy at 298.15 K (kcal/mol): -1744.2999449891
Atomization free energy at 298.15 K (kcal/mol): -1601.888659966