Molecule SMILES: CCCNc1cocn1
Rotational constants A, B, C (GHz): 6.32343, 0.68431, 0.62649
Dipole moment mu (Debye): 1.7741
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1771.7955
Zero-point vibrational energy (Hartree): 0.160183
Internal energy at 0 K (Hartree): -419.236471
Internal energy at 298.15 K (Hartree): -419.227437
Enthalpy at 298.15 K (Hartree): -419.226493
Free energy at 298.15 K (Hartree): -419.271339
Heat capacity at 298.15 K (cal/mol K): 32.516
Atomization energy at 0 K (kcal/mol): -1832.833307272
Atomization energy at 298.15 K (kcal/mol): -1844.0506581561
Atomization enthalpy at 298.15 K (kcal/mol): -1854.719566174
Atomization free energy at 298.15 K (kcal/mol): -1704.842179069