Molecule SMILES: NC(=O)C12CC1(O)CN2
Rotational constants A, B, C (GHz): 2.55504, 1.59848, 1.21913
Dipole moment mu (Debye): 3.2306
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1042.1404
Zero-point vibrational energy (Hartree): 0.136163
Internal energy at 0 K (Hartree): -455.12451
Internal energy at 298.15 K (Hartree): -455.116036
Enthalpy at 298.15 K (Hartree): -455.115092
Free energy at 298.15 K (Hartree): -455.157507
Heat capacity at 298.15 K (cal/mol K): 32.617
Atomization energy at 0 K (kcal/mol): -1626.243539274
Atomization energy at 298.15 K (kcal/mol): -1636.0345622011
Atomization enthalpy at 298.15 K (kcal/mol): -1645.517478209
Atomization free energy at 298.15 K (kcal/mol): -1510.193279832