Molecule SMILES: O=C1C2CN2CC11CO1
Rotational constants A, B, C (GHz): 2.83794, 1.71006, 1.27687
Dipole moment mu (Debye): 3.366
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 978.8004
Zero-point vibrational energy (Hartree): 0.124727
Internal energy at 0 K (Hartree): -437.852057
Internal energy at 298.15 K (Hartree): -437.844814
Enthalpy at 298.15 K (Hartree): -437.843869
Free energy at 298.15 K (Hartree): -437.883884
Heat capacity at 298.15 K (cal/mol K): 27.975
Atomization energy at 0 K (kcal/mol): -1604.223620955
Atomization energy at 298.15 K (kcal/mol): -1613.8991822261
Atomization enthalpy at 298.15 K (kcal/mol): -1622.78847472
Atomization free energy at 298.15 K (kcal/mol): -1494.432763788