Molecule SMILES: CC12OC(=O)C3C1NC23
Rotational constants A, B, C (GHz): 3.18217, 1.72912, 1.29167
Dipole moment mu (Debye): 3.2391
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 957.6543
Zero-point vibrational energy (Hartree): 0.125552
Internal energy at 0 K (Hartree): -437.859743
Internal energy at 298.15 K (Hartree): -437.852923
Enthalpy at 298.15 K (Hartree): -437.851979
Free energy at 298.15 K (Hartree): -437.890727
Heat capacity at 298.15 K (cal/mol K): 27.41
Atomization energy at 0 K (kcal/mol): -1609.0466551291
Atomization energy at 298.15 K (kcal/mol): -1618.987652707
Atomization enthalpy at 298.15 K (kcal/mol): -1627.87757271
Atomization free energy at 298.15 K (kcal/mol): -1498.726807875