Molecule SMILES: CC1CC2OC(=N)C2O1
Rotational constants A, B, C (GHz): 2.62499, 1.60241, 1.4194
Dipole moment mu (Debye): 3.1373
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1002.3586
Zero-point vibrational energy (Hartree): 0.14883
Internal energy at 0 K (Hartree): -439.092293
Internal energy at 298.15 K (Hartree): -439.08456
Enthalpy at 298.15 K (Hartree): -439.083616
Free energy at 298.15 K (Hartree): -439.12458
Heat capacity at 298.15 K (cal/mol K): 29.889
Atomization energy at 0 K (kcal/mol): -1754.6312531651
Atomization energy at 298.15 K (kcal/mol): -1765.776440514
Atomization enthalpy at 298.15 K (kcal/mol): -1775.8523525271
Atomization free energy at 298.15 K (kcal/mol): -1631.758088366