Molecule SMILES: CC1NC11CC2C(O)C12
Rotational constants A, B, C (GHz): 2.81929, 1.36817, 1.17476
Dipole moment mu (Debye): 2.2966
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1138.5586
Zero-point vibrational energy (Hartree): 0.170483
Internal energy at 0 K (Hartree): -403.087482
Internal energy at 298.15 K (Hartree): -403.078735
Enthalpy at 298.15 K (Hartree): -403.077791
Free energy at 298.15 K (Hartree): -403.12069
Heat capacity at 298.15 K (cal/mol K): 33.831
Atomization energy at 0 K (kcal/mol): -1887.9455402151
Atomization energy at 298.15 K (kcal/mol): -1900.2321664351
Atomization enthalpy at 298.15 K (kcal/mol): -1911.494070458
Atomization free energy at 298.15 K (kcal/mol): -1752.5353731051