Molecule SMILES: CC12CN1CC(O)CC2
Rotational constants A, B, C (GHz): 3.16032, 1.21995, 1.05006
Dipole moment mu (Debye): 2.3241
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1234.085
Zero-point vibrational energy (Hartree): 0.195124
Internal energy at 0 K (Hartree): -404.33448
Internal energy at 298.15 K (Hartree): -404.325643
Enthalpy at 298.15 K (Hartree): -404.324699
Free energy at 298.15 K (Hartree): -404.367431
Heat capacity at 298.15 K (cal/mol K): 35.11
Atomization energy at 0 K (kcal/mol): -2042.596388283
Atomization energy at 298.15 K (kcal/mol): -2056.6036441811
Atomization enthalpy at 298.15 K (kcal/mol): -2069.051540214
Atomization free energy at 298.15 K (kcal/mol): -1893.653989588