Molecule SMILES: C1NC11CCOCOC1
Rotational constants A, B, C (GHz): 2.64412, 1.55278, 1.19011
Dipole moment mu (Debye): 2.5271
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1093.1099
Zero-point vibrational energy (Hartree): 0.173225
Internal energy at 0 K (Hartree): -440.250228
Internal energy at 298.15 K (Hartree): -440.242122
Enthalpy at 298.15 K (Hartree): -440.241178
Free energy at 298.15 K (Hartree): -440.283269
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1853.394267166
Atomization energy at 298.15 K (kcal/mol): -1866.082499146
Atomization enthalpy at 298.15 K (kcal/mol): -1877.344403169
Atomization free energy at 298.15 K (kcal/mol): -1717.623282381