Molecule SMILES: CC1C(CN1C)NC=O
Rotational constants A, B, C (GHz): 3.24072, 0.92389, 0.79821
Dipole moment mu (Debye): 3.9304
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1493.383
Zero-point vibrational energy (Hartree): 0.181639
Internal energy at 0 K (Hartree): -420.414391
Internal energy at 298.15 K (Hartree): -420.404482
Enthalpy at 298.15 K (Hartree): -420.403538
Free energy at 298.15 K (Hartree): -420.449896
Heat capacity at 298.15 K (cal/mol K): 35.734
Atomization energy at 0 K (kcal/mol): -1944.1370886381
Atomization energy at 298.15 K (kcal/mol): -1956.582474635
Atomization enthalpy at 298.15 K (kcal/mol): -1968.4373746631
Atomization free energy at 298.15 K (kcal/mol): -1803.1747218961