Molecule SMILES: OC1C2CN2CC11CO1
Rotational constants A, B, C (GHz): 2.62746, 1.72953, 1.27982
Dipole moment mu (Debye): 1.8894
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1005.5043
Zero-point vibrational energy (Hartree): 0.148196
Internal energy at 0 K (Hartree): -439.031984
Internal energy at 298.15 K (Hartree): -439.024179
Enthalpy at 298.15 K (Hartree): -439.023235
Free energy at 298.15 K (Hartree): -439.06419
Heat capacity at 298.15 K (cal/mol K): 30.513
Atomization energy at 0 K (kcal/mol): -1716.7868128841
Atomization energy at 298.15 K (kcal/mol): -1727.886819585
Atomization enthalpy at 298.15 K (kcal/mol): -1737.962731598
Atomization free energy at 298.15 K (kcal/mol): -1593.862819856