Molecule SMILES: CC1(O)C2OC(=N)OC12
Rotational constants A, B, C (GHz): 3.77142, 1.26093, 1.22304
Dipole moment mu (Debye): 3.3082
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1051.4499
Zero-point vibrational energy (Hartree): 0.123277
Internal energy at 0 K (Hartree): -475.012925
Internal energy at 298.15 K (Hartree): -475.004882
Enthalpy at 298.15 K (Hartree): -475.003938
Free energy at 298.15 K (Hartree): -475.045373
Heat capacity at 298.15 K (cal/mol K): 30.647
Atomization energy at 0 K (kcal/mol): -1568.4938860041
Atomization energy at 298.15 K (kcal/mol): -1577.666812566
Atomization enthalpy at 298.15 K (kcal/mol): -1586.5567325691
Atomization free energy at 298.15 K (kcal/mol): -1458.836688254