Molecule SMILES: CC1(CC2CN2C1)C=O
Rotational constants A, B, C (GHz): 3.53155, 1.16557, 1.14155
Dipole moment mu (Debye): 2.0912
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1158.3015
Zero-point vibrational energy (Hartree): 0.17105
Internal energy at 0 K (Hartree): -403.141002
Internal energy at 298.15 K (Hartree): -403.1325
Enthalpy at 298.15 K (Hartree): -403.131556
Free energy at 298.15 K (Hartree): -403.174102
Heat capacity at 298.15 K (cal/mol K): 32.623
Atomization energy at 0 K (kcal/mol): -1921.5298218951
Atomization energy at 298.15 K (kcal/mol): -1933.9701878201
Atomization enthalpy at 298.15 K (kcal/mol): -1945.232091843
Atomization free energy at 298.15 K (kcal/mol): -1786.0518838131