Molecule SMILES: CC1C2OC(=O)C(N)C12
Rotational constants A, B, C (GHz): 2.29064, 1.67565, 1.39849
Dipole moment mu (Debye): 5.0892
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1016.5527
Zero-point vibrational energy (Hartree): 0.148578
Internal energy at 0 K (Hartree): -439.101212
Internal energy at 298.15 K (Hartree): -439.092853
Enthalpy at 298.15 K (Hartree): -439.091909
Free energy at 298.15 K (Hartree): -439.13408
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1760.228005936
Atomization energy at 298.15 K (kcal/mol): -1770.980372651
Atomization enthalpy at 298.15 K (kcal/mol): -1781.056284664
Atomization free energy at 298.15 K (kcal/mol): -1637.719423866