Molecule SMILES: CC12CC3(CO)CN1C23
Rotational constants A, B, C (GHz): 3.88827, 1.1638, 1.0679
Dipole moment mu (Debye): 2.5731
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1201.8992
Zero-point vibrational energy (Hartree): 0.17052
Internal energy at 0 K (Hartree): -403.080827
Internal energy at 298.15 K (Hartree): -403.0722
Enthalpy at 298.15 K (Hartree): -403.071256
Free energy at 298.15 K (Hartree): -403.113901
Heat capacity at 298.15 K (cal/mol K): 33.239
Atomization energy at 0 K (kcal/mol): -1883.7694678201
Atomization energy at 298.15 K (kcal/mol): -1896.1313951201
Atomization enthalpy at 298.15 K (kcal/mol): -1907.393299143
Atomization free energy at 298.15 K (kcal/mol): -1748.2752145041