Molecule SMILES: CC1N2CC(C)C12CO
Rotational constants A, B, C (GHz): 2.14951, 1.41576, 1.16977
Dipole moment mu (Debye): 2.051
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1211.2601
Zero-point vibrational energy (Hartree): 0.193694
Internal energy at 0 K (Hartree): -404.304113
Internal energy at 298.15 K (Hartree): -404.29443
Enthalpy at 298.15 K (Hartree): -404.293486
Free energy at 298.15 K (Hartree): -404.338325
Heat capacity at 298.15 K (cal/mol K): 36.583
Atomization energy at 0 K (kcal/mol): -2023.54082248
Atomization energy at 298.15 K (kcal/mol): -2037.017205764
Atomization enthalpy at 298.15 K (kcal/mol): -2049.465101797
Atomization free energy at 298.15 K (kcal/mol): -1875.389712634