Molecule SMILES: CC1N2C(=O)C(O)C12C
Rotational constants A, B, C (GHz): 2.01177, 1.59603, 1.46582
Dipole moment mu (Debye): 3.0384
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1053.0843
Zero-point vibrational energy (Hartree): 0.145297
Internal energy at 0 K (Hartree): -439.069102
Internal energy at 298.15 K (Hartree): -439.059803
Enthalpy at 298.15 K (Hartree): -439.058859
Free energy at 298.15 K (Hartree): -439.102691
Heat capacity at 298.15 K (cal/mol K): 34.21
Atomization energy at 0 K (kcal/mol): -1740.078691946
Atomization energy at 298.15 K (kcal/mol): -1750.241200201
Atomization enthalpy at 298.15 K (kcal/mol): -1760.317112214
Atomization free energy at 298.15 K (kcal/mol): -1618.022543865