Molecule SMILES: CC12NC1C1OC2C1O
Rotational constants A, B, C (GHz): 2.41114, 2.01839, 1.48505
Dipole moment mu (Debye): 3.2317
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 938.5334
Zero-point vibrational energy (Hartree): 0.148029
Internal energy at 0 K (Hartree): -439.012725
Internal energy at 298.15 K (Hartree): -439.005022
Enthalpy at 298.15 K (Hartree): -439.004078
Free energy at 298.15 K (Hartree): -439.04444
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -1704.701617053
Atomization energy at 298.15 K (kcal/mol): -1715.865629672
Atomization enthalpy at 298.15 K (kcal/mol): -1725.941541685
Atomization free energy at 298.15 K (kcal/mol): -1581.469517106