Molecule SMILES: OC12C3CC1NC(=O)C23
Rotational constants A, B, C (GHz): 2.90064, 1.5887, 1.42628
Dipole moment mu (Debye): 3.0283
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 950.0406
Zero-point vibrational energy (Hartree): 0.126242
Internal energy at 0 K (Hartree): -437.888517
Internal energy at 298.15 K (Hartree): -437.881571
Enthalpy at 298.15 K (Hartree): -437.880626
Free energy at 298.15 K (Hartree): -437.919566
Heat capacity at 298.15 K (cal/mol K): 28.296
Atomization energy at 0 K (kcal/mol): -1627.102599095
Atomization energy at 298.15 K (kcal/mol): -1636.964530539
Atomization enthalpy at 298.15 K (kcal/mol): -1645.853823033
Atomization free energy at 298.15 K (kcal/mol): -1516.823539926