Molecule SMILES: NC(=O)C12CC(C1)O2
Rotational constants A, B, C (GHz): 4.11313, 1.76167, 1.5322
Dipole moment mu (Debye): 2.1692
Isotropic polarizability alpha (Bohr^3): 61.71
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 844.1514
Zero-point vibrational energy (Hartree): 0.118691
Internal energy at 0 K (Hartree): -399.762578
Internal energy at 298.15 K (Hartree): -399.755275
Enthalpy at 298.15 K (Hartree): -399.754331
Free energy at 298.15 K (Hartree): -399.794751
Heat capacity at 298.15 K (cal/mol K): 27.284
Atomization energy at 0 K (kcal/mol): -1451.9227940921
Atomization energy at 298.15 K (kcal/mol): -1460.67152457
Atomization enthalpy at 298.15 K (kcal/mol): -1468.969076077
Atomization free energy at 298.15 K (kcal/mol): -1351.476173444