Molecule SMILES: OCC1C2CCCCN12
Rotational constants A, B, C (GHz): 2.51373, 1.29679, 1.19259
Dipole moment mu (Debye): 2.7491
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1188.625
Zero-point vibrational energy (Hartree): 0.196534
Internal energy at 0 K (Hartree): -404.320198
Internal energy at 298.15 K (Hartree): -404.311532
Enthalpy at 298.15 K (Hartree): -404.310587
Free energy at 298.15 K (Hartree): -404.353481
Heat capacity at 298.15 K (cal/mol K): 33.725
Atomization energy at 0 K (kcal/mol): -2033.6343047451
Atomization energy at 298.15 K (kcal/mol): -2047.7488646821
Atomization enthalpy at 298.15 K (kcal/mol): -2060.196133206
Atomization free energy at 298.15 K (kcal/mol): -1884.9002390381