Molecule SMILES: CC1OCC(O)C(=N)O1
Rotational constants A, B, C (GHz): 2.98368, 1.37089, 1.0106
Dipole moment mu (Debye): 2.6556
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1170.8605
Zero-point vibrational energy (Hartree): 0.147633
Internal energy at 0 K (Hartree): -476.238398
Internal energy at 298.15 K (Hartree): -476.229815
Enthalpy at 298.15 K (Hartree): -476.228871
Free energy at 298.15 K (Hartree): -476.271677
Heat capacity at 298.15 K (cal/mol K): 32.291
Atomization energy at 0 K (kcal/mol): -1709.6376028471
Atomization energy at 298.15 K (kcal/mol): -1720.248780037
Atomization enthalpy at 298.15 K (kcal/mol): -1730.32469205
Atomization free energy at 298.15 K (kcal/mol): -1587.130903304