Molecule SMILES: OCC12CCC1N1CC21
Rotational constants A, B, C (GHz): 2.5397, 1.63495, 1.28466
Dipole moment mu (Debye): 2.0915
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1058.2199
Zero-point vibrational energy (Hartree): 0.171702
Internal energy at 0 K (Hartree): -403.068515
Internal energy at 298.15 K (Hartree): -403.06051
Enthalpy at 298.15 K (Hartree): -403.059566
Free energy at 298.15 K (Hartree): -403.100747
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1876.0435770121
Atomization energy at 298.15 K (kcal/mol): -1888.7958149101
Atomization enthalpy at 298.15 K (kcal/mol): -1900.057718933
Atomization free energy at 298.15 K (kcal/mol): -1740.0209611181