Molecule SMILES: O=C1OC2CC1N1CC21
Rotational constants A, B, C (GHz): 3.44716, 1.69097, 1.54685
Dipole moment mu (Debye): 5.0262
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 885.295
Zero-point vibrational energy (Hartree): 0.127784
Internal energy at 0 K (Hartree): -437.888683
Internal energy at 298.15 K (Hartree): -437.882629
Enthalpy at 298.15 K (Hartree): -437.881685
Free energy at 298.15 K (Hartree): -437.918934
Heat capacity at 298.15 K (cal/mol K): 25.365
Atomization energy at 0 K (kcal/mol): -1627.2067655891
Atomization energy at 298.15 K (kcal/mol): -1637.628435061
Atomization enthalpy at 298.15 K (kcal/mol): -1646.518355064
Atomization free energy at 298.15 K (kcal/mol): -1516.426954238