Molecule SMILES: CCN1C2COC(=N)C12
Rotational constants A, B, C (GHz): 2.88008, 1.30536, 1.20209
Dipole moment mu (Debye): 2.8665
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1138.6157
Zero-point vibrational energy (Hartree): 0.16052
Internal energy at 0 K (Hartree): -419.195932
Internal energy at 298.15 K (Hartree): -419.187684
Enthalpy at 298.15 K (Hartree): -419.18674
Free energy at 298.15 K (Hartree): -419.229022
Heat capacity at 298.15 K (cal/mol K): 31.287
Atomization energy at 0 K (kcal/mol): -1807.3947199211
Atomization energy at 298.15 K (kcal/mol): -1819.105292879
Atomization enthalpy at 298.15 K (kcal/mol): -1829.774200897
Atomization free energy at 298.15 K (kcal/mol): -1678.287880716