Molecule SMILES: O=C1OC2CC2N2CC12
Rotational constants A, B, C (GHz): 2.83321, 1.86103, 1.30853
Dipole moment mu (Debye): 3.6228
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 947.5911
Zero-point vibrational energy (Hartree): 0.125789
Internal energy at 0 K (Hartree): -437.865836
Internal energy at 298.15 K (Hartree): -437.85897
Enthalpy at 298.15 K (Hartree): -437.858026
Free energy at 298.15 K (Hartree): -437.897236
Heat capacity at 298.15 K (cal/mol K): 27.239
Atomization energy at 0 K (kcal/mol): -1612.8700674661
Atomization energy at 298.15 K (kcal/mol): -1622.78219963
Atomization enthalpy at 298.15 K (kcal/mol): -1631.672119633
Atomization free energy at 298.15 K (kcal/mol): -1502.8112639561