Molecule SMILES: CC1OCC(=N)O1
Rotational constants A, B, C (GHz): 5.25222, 2.34589, 1.87554
Dipole moment mu (Debye): 2.1299
Isotropic polarizability alpha (Bohr^3): 54.72
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 691.6663
Zero-point vibrational energy (Hartree): 0.113906
Internal energy at 0 K (Hartree): -361.73284
Internal energy at 298.15 K (Hartree): -361.726264
Enthalpy at 298.15 K (Hartree): -361.725319
Free energy at 298.15 K (Hartree): -361.763621
Heat capacity at 298.15 K (cal/mol K): 23.63
Atomization energy at 0 K (kcal/mol): -1337.1099823981
Atomization energy at 298.15 K (kcal/mol): -1345.425731666
Atomization enthalpy at 298.15 K (kcal/mol): -1353.130287168
Atomization free energy at 298.15 K (kcal/mol): -1244.916987627