Molecule SMILES: CC1NC11COCOC1
Rotational constants A, B, C (GHz): 3.44307, 1.20309, 1.03449
Dipole moment mu (Debye): 2.6666
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1214.0617
Zero-point vibrational energy (Hartree): 0.172419
Internal energy at 0 K (Hartree): -440.258149
Internal energy at 298.15 K (Hartree): -440.249851
Enthalpy at 298.15 K (Hartree): -440.248907
Free energy at 298.15 K (Hartree): -440.290906
Heat capacity at 298.15 K (cal/mol K): 32.004
Atomization energy at 0 K (kcal/mol): -1858.364765955
Atomization energy at 298.15 K (kcal/mol): -1870.932516207
Atomization enthalpy at 298.15 K (kcal/mol): -1882.19442023
Atomization free energy at 298.15 K (kcal/mol): -1722.415568614