Molecule SMILES: OCC12CC3C1N3CC2
Rotational constants A, B, C (GHz): 3.28002, 1.41846, 1.24321
Dipole moment mu (Debye): 2.1281
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1068.32
Zero-point vibrational energy (Hartree): 0.172848
Internal energy at 0 K (Hartree): -403.106977
Internal energy at 298.15 K (Hartree): -403.099221
Enthalpy at 298.15 K (Hartree): -403.098277
Free energy at 298.15 K (Hartree): -403.139063
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1900.17882817
Atomization energy at 298.15 K (kcal/mol): -1913.0873158091
Atomization enthalpy at 298.15 K (kcal/mol): -1924.349219832
Atomization free energy at 298.15 K (kcal/mol): -1764.0645959621