Molecule SMILES: CC(C)OC=NC1CC1
Rotational constants A, B, C (GHz): 5.27461, 0.59746, 0.56284
Dipole moment mu (Debye): 2.8579
Isotropic polarizability alpha (Bohr^3): 91.5
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 2057.0735
Zero-point vibrational energy (Hartree): 0.191532
Internal energy at 0 K (Hartree): -404.341386
Internal energy at 298.15 K (Hartree): -404.33101
Enthalpy at 298.15 K (Hartree): -404.330065
Free energy at 298.15 K (Hartree): -404.377741
Heat capacity at 298.15 K (cal/mol K): 37.561
Atomization energy at 0 K (kcal/mol): -2046.9299654371
Atomization energy at 298.15 K (kcal/mol): -2059.971484984
Atomization enthalpy at 298.15 K (kcal/mol): -2072.418753508
Atomization free energy at 298.15 K (kcal/mol): -1900.123607378