Molecule SMILES: O=CCC12COC1CN2
Rotational constants A, B, C (GHz): 3.40844, 1.12927, 0.98139
Dipole moment mu (Debye): 2.1748
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1214.9627
Zero-point vibrational energy (Hartree): 0.146992
Internal energy at 0 K (Hartree): -439.03924
Internal energy at 298.15 K (Hartree): -439.030811
Enthalpy at 298.15 K (Hartree): -439.029867
Free energy at 298.15 K (Hartree): -439.073637
Heat capacity at 298.15 K (cal/mol K): 30.567
Atomization energy at 0 K (kcal/mol): -1721.3400181881
Atomization energy at 298.15 K (kcal/mol): -1732.0484592731
Atomization enthalpy at 298.15 K (kcal/mol): -1742.1243712861
Atomization free energy at 298.15 K (kcal/mol): -1599.790897379