Molecule SMILES: OCC1C2OCC3C2N13
Rotational constants A, B, C (GHz): 2.70728, 1.70208, 1.62623
Dipole moment mu (Debye): 1.6942
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 925.4578
Zero-point vibrational energy (Hartree): 0.149732
Internal energy at 0 K (Hartree): -439.021031
Internal energy at 298.15 K (Hartree): -439.013669
Enthalpy at 298.15 K (Hartree): -439.012725
Free energy at 298.15 K (Hartree): -439.053004
Heat capacity at 298.15 K (cal/mol K): 28.815
Atomization energy at 0 K (kcal/mol): -1709.9137068071
Atomization energy at 298.15 K (kcal/mol): -1721.291699995
Atomization enthalpy at 298.15 K (kcal/mol): -1731.367612008
Atomization free energy at 298.15 K (kcal/mol): -1586.843504182