Molecule SMILES: CC1C(C)C1(O)C1CN1
Rotational constants A, B, C (GHz): 2.7809, 1.13855, 1.01546
Dipole moment mu (Debye): 1.8319
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1313.0653
Zero-point vibrational energy (Hartree): 0.192828
Internal energy at 0 K (Hartree): -404.308291
Internal energy at 298.15 K (Hartree): -404.298128
Enthalpy at 298.15 K (Hartree): -404.297184
Free energy at 298.15 K (Hartree): -404.343121
Heat capacity at 298.15 K (cal/mol K): 37.834
Atomization energy at 0 K (kcal/mol): -2026.1625550821
Atomization energy at 298.15 K (kcal/mol): -2039.3377340461
Atomization enthalpy at 298.15 K (kcal/mol): -2051.785630079
Atomization free energy at 298.15 K (kcal/mol): -1878.3992457981