Molecule SMILES: OCC(O)C12CCC1N2
Rotational constants A, B, C (GHz): 3.52377, 1.00145, 0.93121
Dipole moment mu (Debye): 3.5496
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1326.5483
Zero-point vibrational energy (Hartree): 0.17101
Internal energy at 0 K (Hartree): -440.232633
Internal energy at 298.15 K (Hartree): -440.223612
Enthalpy at 298.15 K (Hartree): -440.222668
Free energy at 298.15 K (Hartree): -440.266707
Heat capacity at 298.15 K (cal/mol K): 34.191
Atomization energy at 0 K (kcal/mol): -1842.3532463111
Atomization energy at 298.15 K (kcal/mol): -1854.467307556
Atomization enthalpy at 298.15 K (kcal/mol): -1865.729211579
Atomization free energy at 298.15 K (kcal/mol): -1707.230478323