Molecule SMILES: CCOC=NC1(CC1)C
Rotational constants A, B, C (GHz): 4.91964, 0.63767, 0.59758
Dipole moment mu (Debye): 2.6709
Isotropic polarizability alpha (Bohr^3): 90.81
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1961.4474
Zero-point vibrational energy (Hartree): 0.191666
Internal energy at 0 K (Hartree): -404.338771
Internal energy at 298.15 K (Hartree): -404.328365
Enthalpy at 298.15 K (Hartree): -404.327421
Free energy at 298.15 K (Hartree): -404.375054
Heat capacity at 298.15 K (cal/mol K): 37.767
Atomization energy at 0 K (kcal/mol): -2045.289029402
Atomization energy at 298.15 K (kcal/mol): -2058.311723679
Atomization enthalpy at 298.15 K (kcal/mol): -2070.759619712
Atomization free energy at 298.15 K (kcal/mol): -1898.437490695