Molecule SMILES: CCC1C2COCCN12
Rotational constants A, B, C (GHz): 2.62522, 1.30356, 1.19959
Dipole moment mu (Debye): 0.3388
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1194.5951
Zero-point vibrational energy (Hartree): 0.196098
Internal energy at 0 K (Hartree): -404.320892
Internal energy at 298.15 K (Hartree): -404.312276
Enthalpy at 298.15 K (Hartree): -404.311332
Free energy at 298.15 K (Hartree): -404.354143
Heat capacity at 298.15 K (cal/mol K): 33.304
Atomization energy at 0 K (kcal/mol): -2034.0697959911
Atomization energy at 298.15 K (kcal/mol): -2048.2157313781
Atomization enthalpy at 298.15 K (kcal/mol): -2060.663627411
Atomization free energy at 298.15 K (kcal/mol): -1885.3156499961