Molecule SMILES: OCC1N2CC3C2C13O
Rotational constants A, B, C (GHz): 2.61552, 1.6449, 1.23502
Dipole moment mu (Debye): 0.7683
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1034.5717
Zero-point vibrational energy (Hartree): 0.147586
Internal energy at 0 K (Hartree): -438.98599
Internal energy at 298.15 K (Hartree): -438.977857
Enthalpy at 298.15 K (Hartree): -438.976913
Free energy at 298.15 K (Hartree): -439.018723
Heat capacity at 298.15 K (cal/mol K): 31.507
Atomization energy at 0 K (kcal/mol): -1687.9251639381
Atomization energy at 298.15 K (kcal/mol): -1698.819347687
Atomization enthalpy at 298.15 K (kcal/mol): -1708.8952597
Atomization free energy at 298.15 K (kcal/mol): -1565.3318681531