Molecule SMILES: CC1NC(=N)COC1=O
Rotational constants A, B, C (GHz): 2.80093, 1.42178, 1.10196
Dipole moment mu (Debye): 2.3531
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1108.8808
Zero-point vibrational energy (Hartree): 0.137129
Internal energy at 0 K (Hartree): -455.188176
Internal energy at 298.15 K (Hartree): -455.179747
Enthalpy at 298.15 K (Hartree): -455.178803
Free energy at 298.15 K (Hartree): -455.221598
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -1666.194527268
Atomization energy at 298.15 K (kcal/mol): -1676.0137881001
Atomization enthalpy at 298.15 K (kcal/mol): -1685.496704108
Atomization free energy at 298.15 K (kcal/mol): -1550.410959151