Molecule SMILES: CC1CC2CN2C1=O
Rotational constants A, B, C (GHz): 3.28906, 2.16557, 1.49455
Dipole moment mu (Debye): 3.6987
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 864.6471
Zero-point vibrational energy (Hartree): 0.143309
Internal energy at 0 K (Hartree): -363.876611
Internal energy at 298.15 K (Hartree): -363.8694
Enthalpy at 298.15 K (Hartree): -363.868455
Free energy at 298.15 K (Hartree): -363.908115
Heat capacity at 298.15 K (cal/mol K): 27.4
Atomization energy at 0 K (kcal/mol): -1659.8127607381
Atomization energy at 298.15 K (kcal/mol): -1670.396955041
Atomization enthalpy at 298.15 K (kcal/mol): -1679.879871049
Atomization free energy at 298.15 K (kcal/mol): -1545.8313984691