Molecule SMILES: OC12CC(C1)NCC2=O
Rotational constants A, B, C (GHz): 2.45574, 1.93884, 1.31829
Dipole moment mu (Debye): 2.5189
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 977.544
Zero-point vibrational energy (Hartree): 0.149315
Internal energy at 0 K (Hartree): -439.090023
Internal energy at 298.15 K (Hartree): -439.082423
Enthalpy at 298.15 K (Hartree): -439.081479
Free energy at 298.15 K (Hartree): -439.122113
Heat capacity at 298.15 K (cal/mol K): 30.399
Atomization energy at 0 K (kcal/mol): -1753.206807735
Atomization energy at 298.15 K (kcal/mol): -1764.4354537811
Atomization enthalpy at 298.15 K (kcal/mol): -1774.511365794
Atomization free energy at 298.15 K (kcal/mol): -1630.2100236631