Molecule SMILES: CC1OC(=N)C2OC12
Rotational constants A, B, C (GHz): 3.66314, 2.09018, 1.52653
Dipole moment mu (Debye): 3.3614
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 828.5073
Zero-point vibrational energy (Hartree): 0.119512
Internal energy at 0 K (Hartree): -399.798334
Internal energy at 298.15 K (Hartree): -399.791535
Enthalpy at 298.15 K (Hartree): -399.790591
Free energy at 298.15 K (Hartree): -399.829252
Heat capacity at 298.15 K (cal/mol K): 25.849
Atomization energy at 0 K (kcal/mol): -1474.360005896
Atomization energy at 298.15 K (kcal/mol): -1483.42500091
Atomization enthalpy at 298.15 K (kcal/mol): -1491.722552417
Atomization free energy at 298.15 K (kcal/mol): -1373.125861453