Molecule SMILES: CC12N3CC1(O)C2(O)C3
Rotational constants A, B, C (GHz): 1.97173, 1.79691, 1.73213
Dipole moment mu (Debye): 2.1033
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 970.4745
Zero-point vibrational energy (Hartree): 0.146429
Internal energy at 0 K (Hartree): -439.001568
Internal energy at 298.15 K (Hartree): -438.993067
Enthalpy at 298.15 K (Hartree): -438.992123
Free energy at 298.15 K (Hartree): -439.034008
Heat capacity at 298.15 K (cal/mol K): 32.98
Atomization energy at 0 K (kcal/mol): -1697.7004991401
Atomization energy at 298.15 K (kcal/mol): -1708.363759577
Atomization enthalpy at 298.15 K (kcal/mol): -1718.43967159
Atomization free energy at 298.15 K (kcal/mol): -1574.923343218