Molecule SMILES: O=C1CC2(OC12)C1CN1
Rotational constants A, B, C (GHz): 5.12852, 1.04081, 0.97604
Dipole moment mu (Debye): 2.0327
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1192.6952
Zero-point vibrational energy (Hartree): 0.123757
Internal energy at 0 K (Hartree): -437.827208
Internal energy at 298.15 K (Hartree): -437.819513
Enthalpy at 298.15 K (Hartree): -437.818569
Free energy at 298.15 K (Hartree): -437.85985
Heat capacity at 298.15 K (cal/mol K): 28.966
Atomization energy at 0 K (kcal/mol): -1588.6306498141
Atomization energy at 298.15 K (kcal/mol): -1598.022577017
Atomization enthalpy at 298.15 K (kcal/mol): -1606.91249702
Atomization free energy at 298.15 K (kcal/mol): -1479.351212482