Molecule SMILES: CC12NC1C(O)C1OC21
Rotational constants A, B, C (GHz): 2.8879, 1.65255, 1.31102
Dipole moment mu (Debye): 3.8053
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1006.2926
Zero-point vibrational energy (Hartree): 0.148066
Internal energy at 0 K (Hartree): -439.039556
Internal energy at 298.15 K (Hartree): -439.031779
Enthalpy at 298.15 K (Hartree): -439.030835
Free energy at 298.15 K (Hartree): -439.071407
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1721.538311032
Atomization energy at 298.15 K (kcal/mol): -1732.655887985
Atomization enthalpy at 298.15 K (kcal/mol): -1742.7317999981
Atomization free energy at 298.15 K (kcal/mol): -1598.391552309