Molecule SMILES: CC1(CO)CN2CC12
Rotational constants A, B, C (GHz): 3.96235, 1.57717, 1.42077
Dipole moment mu (Debye): 1.7939
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 949.27
Zero-point vibrational energy (Hartree): 0.165151
Internal energy at 0 K (Hartree): -365.008823
Internal energy at 298.15 K (Hartree): -365.000657
Enthalpy at 298.15 K (Hartree): -364.999713
Free energy at 298.15 K (Hartree): -365.040913
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1742.4343607321
Atomization energy at 298.15 K (kcal/mol): -1754.196389428
Atomization enthalpy at 298.15 K (kcal/mol): -1764.865924955
Atomization free energy at 298.15 K (kcal/mol): -1615.449756965