Molecule SMILES: CN1C2CC1C(C=O)=C2
Rotational constants A, B, C (GHz): 3.47909, 1.20214, 1.07939
Dipole moment mu (Debye): 3.6391
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0618
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 1170.0824
Zero-point vibrational energy (Hartree): 0.147696
Internal energy at 0 K (Hartree): -401.899742
Internal energy at 298.15 K (Hartree): -401.89193
Enthalpy at 298.15 K (Hartree): -401.890986
Free energy at 298.15 K (Hartree): -401.932077
Heat capacity at 298.15 K (cal/mol K): 30.254
Atomization energy at 0 K (kcal/mol): -1770.479620469
Atomization energy at 298.15 K (kcal/mol): -1781.5758621161
Atomization enthalpy at 298.15 K (kcal/mol): -1791.651774129
Atomization free energy at 298.15 K (kcal/mol): -1647.892599774