Molecule SMILES: CC1N2CC2(C)C1(C)O
Rotational constants A, B, C (GHz): 2.09045, 1.71814, 1.29056
Dipole moment mu (Debye): 2.4425
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1124.9351
Zero-point vibrational energy (Hartree): 0.191579
Internal energy at 0 K (Hartree): -404.314629
Internal energy at 298.15 K (Hartree): -404.304664
Enthalpy at 298.15 K (Hartree): -404.303719
Free energy at 298.15 K (Hartree): -404.348304
Heat capacity at 298.15 K (cal/mol K): 38.454
Atomization energy at 0 K (kcal/mol): -2030.1397071241
Atomization energy at 298.15 K (kcal/mol): -2043.4391328701
Atomization enthalpy at 298.15 K (kcal/mol): -2055.886401394
Atomization free energy at 298.15 K (kcal/mol): -1881.651624945