Molecule SMILES: OC12CCC1C(=O)NC2
Rotational constants A, B, C (GHz): 2.68405, 1.58861, 1.25721
Dipole moment mu (Debye): 4.3715
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1032.2569
Zero-point vibrational energy (Hartree): 0.148907
Internal energy at 0 K (Hartree): -439.11815
Internal energy at 298.15 K (Hartree): -439.110104
Enthalpy at 298.15 K (Hartree): -439.10916
Free energy at 298.15 K (Hartree): -439.150791
Heat capacity at 298.15 K (cal/mol K): 31.124
Atomization energy at 0 K (kcal/mol): -1770.8567533781
Atomization energy at 298.15 K (kcal/mol): -1781.80553041
Atomization enthalpy at 298.15 K (kcal/mol): -1791.881442423
Atomization free energy at 298.15 K (kcal/mol): -1648.2057267651