Molecule SMILES: OC1C2CCN2C1C=O
Rotational constants A, B, C (GHz): 2.30276, 1.81525, 1.48991
Dipole moment mu (Debye): 1.331
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 965.7746
Zero-point vibrational energy (Hartree): 0.147888
Internal energy at 0 K (Hartree): -439.034368
Internal energy at 298.15 K (Hartree): -439.02635
Enthalpy at 298.15 K (Hartree): -439.025405
Free energy at 298.15 K (Hartree): -439.067629
Heat capacity at 298.15 K (cal/mol K): 30.321
Atomization energy at 0 K (kcal/mol): -1718.28279434
Atomization energy at 298.15 K (kcal/mol): -1729.249141624
Atomization enthalpy at 298.15 K (kcal/mol): -1739.324426128
Atomization free energy at 298.15 K (kcal/mol): -1596.0208233071