Molecule SMILES: NC(=O)C12CC(O)(C1)C2
Rotational constants A, B, C (GHz): 3.98717, 1.08232, 0.98748
Dipole moment mu (Debye): 2.1401
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1211.2111
Zero-point vibrational energy (Hartree): 0.14713
Internal energy at 0 K (Hartree): -439.071613
Internal energy at 298.15 K (Hartree): -439.06269
Enthalpy at 298.15 K (Hartree): -439.061746
Free energy at 298.15 K (Hartree): -439.10596
Heat capacity at 298.15 K (cal/mol K): 33.42
Atomization energy at 0 K (kcal/mol): -1741.6543670451
Atomization energy at 298.15 K (kcal/mol): -1752.052818684
Atomization enthalpy at 298.15 K (kcal/mol): -1762.128730697
Atomization free energy at 298.15 K (kcal/mol): -1620.073870786