Molecule SMILES: CC1(C)CC2CN2C1=O
Rotational constants A, B, C (GHz): 2.4677, 1.65092, 1.34278
Dipole moment mu (Debye): 3.6308
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1056.5271
Zero-point vibrational energy (Hartree): 0.170934
Internal energy at 0 K (Hartree): -403.166535
Internal energy at 298.15 K (Hartree): -403.157899
Enthalpy at 298.15 K (Hartree): -403.156955
Free energy at 298.15 K (Hartree): -403.199533
Heat capacity at 298.15 K (cal/mol K): 33.364
Atomization energy at 0 K (kcal/mol): -1937.5520091921
Atomization energy at 298.15 K (kcal/mol): -1949.9082889111
Atomization enthalpy at 298.15 K (kcal/mol): -1961.170192934
Atomization free energy at 298.15 K (kcal/mol): -1802.0100651921