Molecule SMILES: OCCN1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.10184, 1.00554, 0.94214
Dipole moment mu (Debye): 2.7558
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1308.625
Zero-point vibrational energy (Hartree): 0.17109
Internal energy at 0 K (Hartree): -403.038416
Internal energy at 298.15 K (Hartree): -403.030187
Enthalpy at 298.15 K (Hartree): -403.029243
Free energy at 298.15 K (Hartree): -403.071563
Heat capacity at 298.15 K (cal/mol K): 32.369
Atomization energy at 0 K (kcal/mol): -1857.156183621
Atomization energy at 298.15 K (kcal/mol): -1869.7678595031
Atomization enthalpy at 298.15 K (kcal/mol): -1881.029763526
Atomization free energy at 298.15 K (kcal/mol): -1721.707738462