Molecule SMILES: CC1CCN2C(C=O)C12
Rotational constants A, B, C (GHz): 2.09519, 1.69884, 1.47582
Dipole moment mu (Debye): 2.0112
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1041.8304
Zero-point vibrational energy (Hartree): 0.171673
Internal energy at 0 K (Hartree): -403.140735
Internal energy at 298.15 K (Hartree): -403.132257
Enthalpy at 298.15 K (Hartree): -403.131313
Free energy at 298.15 K (Hartree): -403.173825
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1921.362276992
Atomization energy at 298.15 K (kcal/mol): -1933.817703133
Atomization enthalpy at 298.15 K (kcal/mol): -1945.079607156
Atomization free energy at 298.15 K (kcal/mol): -1785.8780638201