Molecule SMILES: CC1OC(=N)C1O
Rotational constants A, B, C (GHz): 4.0124, 2.63389, 1.84707
Dipole moment mu (Debye): 1.3941
Isotropic polarizability alpha (Bohr^3): 54.81
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 696.4122
Zero-point vibrational energy (Hartree): 0.112651
Internal energy at 0 K (Hartree): -361.710525
Internal energy at 298.15 K (Hartree): -361.703268
Enthalpy at 298.15 K (Hartree): -361.702324
Free energy at 298.15 K (Hartree): -361.741886
Heat capacity at 298.15 K (cal/mol K): 25.653
Atomization energy at 0 K (kcal/mol): -1323.1071190631
Atomization energy at 298.15 K (kcal/mol): -1330.995534702
Atomization enthalpy at 298.15 K (kcal/mol): -1338.700717713
Atomization free energy at 298.15 K (kcal/mol): -1231.278079512