Molecule SMILES: CC1CCOC=NC1C
Rotational constants A, B, C (GHz): 2.26045, 1.55844, 1.14046
Dipole moment mu (Debye): 2.0567
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1178.8401
Zero-point vibrational energy (Hartree): 0.195011
Internal energy at 0 K (Hartree): -404.361868
Internal energy at 298.15 K (Hartree): -404.352689
Enthalpy at 298.15 K (Hartree): -404.351745
Free energy at 298.15 K (Hartree): -404.395617
Heat capacity at 298.15 K (cal/mol K): 35.048
Atomization energy at 0 K (kcal/mol): -2059.7826047751
Atomization energy at 298.15 K (kcal/mol): -2073.575252595
Atomization enthalpy at 298.15 K (kcal/mol): -2086.023148628
Atomization free energy at 298.15 K (kcal/mol): -1911.3409582621