Molecule SMILES: OC1C2(O)C3NC2C13O
Rotational constants A, B, C (GHz): 2.24294, 2.03832, 1.28129
Dipole moment mu (Debye): 0.8104
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 965.7067
Zero-point vibrational energy (Hartree): 0.123229
Internal energy at 0 K (Hartree): -474.913142
Internal energy at 298.15 K (Hartree): -474.905121
Enthalpy at 298.15 K (Hartree): -474.904177
Free energy at 298.15 K (Hartree): -474.945104
Heat capacity at 298.15 K (cal/mol K): 31.427
Atomization energy at 0 K (kcal/mol): -1505.879155457
Atomization energy at 298.15 K (kcal/mol): -1515.065887217
Atomization enthalpy at 298.15 K (kcal/mol): -1523.95580722
Atomization free energy at 298.15 K (kcal/mol): -1395.916988333