Molecule SMILES: O=CNCC1OC2CC12
Rotational constants A, B, C (GHz): 5.28492, 0.80919, 0.76904
Dipole moment mu (Debye): 3.6325
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1473.9507
Zero-point vibrational energy (Hartree): 0.147878
Internal energy at 0 K (Hartree): -439.062358
Internal energy at 298.15 K (Hartree): -439.053948
Enthalpy at 298.15 K (Hartree): -439.053004
Free energy at 298.15 K (Hartree): -439.096746
Heat capacity at 298.15 K (cal/mol K): 30.818
Atomization energy at 0 K (kcal/mol): -1735.84677125
Atomization energy at 298.15 K (kcal/mol): -1746.567135006
Atomization enthalpy at 298.15 K (kcal/mol): -1756.643047019
Atomization free energy at 298.15 K (kcal/mol): -1614.29200286