Molecule SMILES: CC12COCCCC1N2
Rotational constants A, B, C (GHz): 2.39837, 1.58044, 1.17215
Dipole moment mu (Debye): 1.7948
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1145.7508
Zero-point vibrational energy (Hartree): 0.196344
Internal energy at 0 K (Hartree): -404.33216
Internal energy at 298.15 K (Hartree): -404.323768
Enthalpy at 298.15 K (Hartree): -404.322824
Free energy at 298.15 K (Hartree): -404.36457
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -2041.1405674031
Atomization energy at 298.15 K (kcal/mol): -2055.427064806
Atomization enthalpy at 298.15 K (kcal/mol): -2067.874960839
Atomization free energy at 298.15 K (kcal/mol): -1891.858686339