Molecule SMILES: CC1NC11CC(C)(O)C1
Rotational constants A, B, C (GHz): 3.45339, 1.00463, 0.93413
Dipole moment mu (Debye): 2.0233
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1377.0194
Zero-point vibrational energy (Hartree): 0.192162
Internal energy at 0 K (Hartree): -404.320835
Internal energy at 298.15 K (Hartree): -404.311068
Enthalpy at 298.15 K (Hartree): -404.310124
Free energy at 298.15 K (Hartree): -404.355183
Heat capacity at 298.15 K (cal/mol K): 37.695
Atomization energy at 0 K (kcal/mol): -2034.034027978
Atomization energy at 298.15 K (kcal/mol): -2047.457700506
Atomization enthalpy at 298.15 K (kcal/mol): -2059.905596539
Atomization free energy at 298.15 K (kcal/mol): -1885.968259356