Molecule SMILES: CC12NC1CC(CO)=C2
Rotational constants A, B, C (GHz): 3.2596, 1.09173, 0.91978
Dipole moment mu (Debye): 1.9013
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1326.6759
Zero-point vibrational energy (Hartree): 0.171076
Internal energy at 0 K (Hartree): -403.132542
Internal energy at 298.15 K (Hartree): -403.12372
Enthalpy at 298.15 K (Hartree): -403.122776
Free energy at 298.15 K (Hartree): -403.16588
Heat capacity at 298.15 K (cal/mol K): 33.964
Atomization energy at 0 K (kcal/mol): -1916.221095755
Atomization energy at 298.15 K (kcal/mol): -1928.4606588001
Atomization enthalpy at 298.15 K (kcal/mol): -1939.722562823
Atomization free energy at 298.15 K (kcal/mol): -1780.8925048151