Molecule SMILES: C1CC23OC=NC2C3O1
Rotational constants A, B, C (GHz): 4.02726, 1.5523, 1.29492
Dipole moment mu (Debye): 2.1449
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 953.031
Zero-point vibrational energy (Hartree): 0.126858
Internal energy at 0 K (Hartree): -437.87274
Internal energy at 298.15 K (Hartree): -437.866215
Enthalpy at 298.15 K (Hartree): -437.865271
Free energy at 298.15 K (Hartree): -437.903565
Heat capacity at 298.15 K (cal/mol K): 25.936
Atomization energy at 0 K (kcal/mol): -1617.2023896021
Atomization energy at 298.15 K (kcal/mol): -1627.328502335
Atomization enthalpy at 298.15 K (kcal/mol): -1636.218422338
Atomization free energy at 298.15 K (kcal/mol): -1506.782768417