Molecule SMILES: CC12CNC(=O)C1CO2
Rotational constants A, B, C (GHz): 2.82193, 1.55239, 1.26781
Dipole moment mu (Debye): 3.0341
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1037.1747
Zero-point vibrational energy (Hartree): 0.148882
Internal energy at 0 K (Hartree): -439.119345
Internal energy at 298.15 K (Hartree): -439.111348
Enthalpy at 298.15 K (Hartree): -439.110404
Free energy at 298.15 K (Hartree): -439.151895
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1771.6066266331
Atomization energy at 298.15 K (kcal/mol): -1782.5861516061
Atomization enthalpy at 298.15 K (kcal/mol): -1792.662063619
Atomization free energy at 298.15 K (kcal/mol): -1648.898496701