Molecule SMILES: OCC1N2C3CC2C13O
Rotational constants A, B, C (GHz): 3.26911, 1.41884, 1.17916
Dipole moment mu (Debye): 1.3869
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1068.3864
Zero-point vibrational energy (Hartree): 0.147605
Internal energy at 0 K (Hartree): -438.978252
Internal energy at 298.15 K (Hartree): -438.970317
Enthalpy at 298.15 K (Hartree): -438.969372
Free energy at 298.15 K (Hartree): -439.01064
Heat capacity at 298.15 K (cal/mol K): 31.064
Atomization energy at 0 K (kcal/mol): -1683.069499296
Atomization energy at 298.15 K (kcal/mol): -1694.087929827
Atomization enthalpy at 298.15 K (kcal/mol): -1704.163214331
Atomization free energy at 298.15 K (kcal/mol): -1560.259712906