Molecule SMILES: O=C1OC2C3CN3CC12
Rotational constants A, B, C (GHz): 3.24942, 1.58672, 1.42308
Dipole moment mu (Debye): 2.9248
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 933.646
Zero-point vibrational energy (Hartree): 0.126877
Internal energy at 0 K (Hartree): -437.885486
Internal energy at 298.15 K (Hartree): -437.878891
Enthalpy at 298.15 K (Hartree): -437.877947
Free energy at 298.15 K (Hartree): -437.916682
Heat capacity at 298.15 K (cal/mol K): 26.055
Atomization energy at 0 K (kcal/mol): -1625.2006193161
Atomization energy at 298.15 K (kcal/mol): -1635.2828064191
Atomization enthalpy at 298.15 K (kcal/mol): -1644.172726422
Atomization free energy at 298.15 K (kcal/mol): -1515.01380397