Molecule SMILES: OCCN1C2CCC12
Rotational constants A, B, C (GHz): 4.99915, 1.2261, 1.19435
Dipole moment mu (Debye): 2.946
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1080.042
Zero-point vibrational energy (Hartree): 0.166416
Internal energy at 0 K (Hartree): -365.007154
Internal energy at 298.15 K (Hartree): -364.999464
Enthalpy at 298.15 K (Hartree): -364.99852
Free energy at 298.15 K (Hartree): -365.039617
Heat capacity at 298.15 K (cal/mol K): 29.355
Atomization energy at 0 K (kcal/mol): -1741.387048211
Atomization energy at 298.15 K (kcal/mol): -1753.447771191
Atomization enthalpy at 298.15 K (kcal/mol): -1764.117306718
Atomization free energy at 298.15 K (kcal/mol): -1614.6365053011