Molecule SMILES: CC1(C)NC1(C)C1CO1
Rotational constants A, B, C (GHz): 2.71396, 1.28421, 1.02626
Dipole moment mu (Debye): 2.4842
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1258.2151
Zero-point vibrational energy (Hartree): 0.191415
Internal energy at 0 K (Hartree): -404.307789
Internal energy at 298.15 K (Hartree): -404.297567
Enthalpy at 298.15 K (Hartree): -404.296622
Free energy at 298.15 K (Hartree): -404.342734
Heat capacity at 298.15 K (cal/mol K): 38.0
Atomization energy at 0 K (kcal/mol): -2025.8475455641
Atomization energy at 298.15 K (kcal/mol): -2038.9857014971
Atomization enthalpy at 298.15 K (kcal/mol): -2051.432970021
Atomization free energy at 298.15 K (kcal/mol): -1878.156399815