Molecule SMILES: O=C1OC2CN3CC3C12
Rotational constants A, B, C (GHz): 3.20094, 1.68944, 1.38819
Dipole moment mu (Debye): 2.8845
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 926.7696
Zero-point vibrational energy (Hartree): 0.126787
Internal energy at 0 K (Hartree): -437.886582
Internal energy at 298.15 K (Hartree): -437.879989
Enthalpy at 298.15 K (Hartree): -437.879045
Free energy at 298.15 K (Hartree): -437.917672
Heat capacity at 298.15 K (cal/mol K): 26.096
Atomization energy at 0 K (kcal/mol): -1625.88836918
Atomization energy at 298.15 K (kcal/mol): -1635.971811301
Atomization enthalpy at 298.15 K (kcal/mol): -1644.861731304
Atomization free energy at 298.15 K (kcal/mol): -1515.63503788