Molecule SMILES: CC1CC(C)OC(=N)C1
Rotational constants A, B, C (GHz): 1.88987, 1.58846, 0.91145
Dipole moment mu (Debye): 3.2656
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1335.9277
Zero-point vibrational energy (Hartree): 0.194709
Internal energy at 0 K (Hartree): -404.388252
Internal energy at 298.15 K (Hartree): -404.378969
Enthalpy at 298.15 K (Hartree): -404.378025
Free energy at 298.15 K (Hartree): -404.422125
Heat capacity at 298.15 K (cal/mol K): 35.514
Atomization energy at 0 K (kcal/mol): -2076.3388022311
Atomization energy at 298.15 K (kcal/mol): -2090.0661891151
Atomization enthalpy at 298.15 K (kcal/mol): -2102.514085148
Atomization free energy at 298.15 K (kcal/mol): -1927.9749668341