Molecule SMILES: OC12CC1C(=O)NC=C2
Rotational constants A, B, C (GHz): 2.84565, 1.56002, 1.17636
Dipole moment mu (Debye): 3.1024
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1030.3041
Zero-point vibrational energy (Hartree): 0.125797
Internal energy at 0 K (Hartree): -437.920039
Internal energy at 298.15 K (Hartree): -437.912567
Enthalpy at 298.15 K (Hartree): -437.911622
Free energy at 298.15 K (Hartree): -437.951688
Heat capacity at 298.15 K (cal/mol K): 29.871
Atomization energy at 0 K (kcal/mol): -1646.882937793
Atomization energy at 298.15 K (kcal/mol): -1656.4147995031
Atomization enthalpy at 298.15 K (kcal/mol): -1665.3040919971
Atomization free energy at 298.15 K (kcal/mol): -1536.9803840241