Molecule SMILES: CC1NC1(C)C1(O)CC1
Rotational constants A, B, C (GHz): 2.80567, 1.23225, 1.06143
Dipole moment mu (Debye): 2.2207
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1257.7138
Zero-point vibrational energy (Hartree): 0.192462
Internal energy at 0 K (Hartree): -404.31233
Internal energy at 298.15 K (Hartree): -404.302373
Enthalpy at 298.15 K (Hartree): -404.301429
Free energy at 298.15 K (Hartree): -404.347259
Heat capacity at 298.15 K (cal/mol K): 38.18
Atomization energy at 0 K (kcal/mol): -2028.697063933
Atomization energy at 298.15 K (kcal/mol): -2042.0015097511
Atomization enthalpy at 298.15 K (kcal/mol): -2054.449405784
Atomization free energy at 298.15 K (kcal/mol): -1880.99587804