Molecule SMILES: OCC1C2N3CC2(O)C13
Rotational constants A, B, C (GHz): 3.65611, 1.14512, 1.02149
Dipole moment mu (Debye): 0.5089
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1194.9714
Zero-point vibrational energy (Hartree): 0.146997
Internal energy at 0 K (Hartree): -438.974787
Internal energy at 298.15 K (Hartree): -438.966567
Enthalpy at 298.15 K (Hartree): -438.965623
Free energy at 298.15 K (Hartree): -439.007626
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1680.895180611
Atomization energy at 298.15 K (kcal/mol): -1691.7347710771
Atomization enthalpy at 298.15 K (kcal/mol): -1701.81068309
Atomization free energy at 298.15 K (kcal/mol): -1558.36840078