Molecule SMILES: CC1(CN1)C1COC=N1
Rotational constants A, B, C (GHz): 3.47615, 1.18032, 1.13434
Dipole moment mu (Debye): 1.4026
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1153.9639
Zero-point vibrational energy (Hartree): 0.160798
Internal energy at 0 K (Hartree): -419.194864
Internal energy at 298.15 K (Hartree): -419.186504
Enthalpy at 298.15 K (Hartree): -419.18556
Free energy at 298.15 K (Hartree): -419.228445
Heat capacity at 298.15 K (cal/mol K): 31.262
Atomization energy at 0 K (kcal/mol): -1806.724540309
Atomization energy at 298.15 K (kcal/mol): -1818.3648322591
Atomization enthalpy at 298.15 K (kcal/mol): -1829.033740277
Atomization free energy at 298.15 K (kcal/mol): -1677.9258080231