Molecule SMILES: OCCN1C2CC=CC12
Rotational constants A, B, C (GHz): 3.24297, 1.17459, 1.09614
Dipole moment mu (Debye): 2.0509
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1197.9504
Zero-point vibrational energy (Hartree): 0.171849
Internal energy at 0 K (Hartree): -403.117058
Internal energy at 298.15 K (Hartree): -403.108647
Enthalpy at 298.15 K (Hartree): -403.107703
Free energy at 298.15 K (Hartree): -403.15112
Heat capacity at 298.15 K (cal/mol K): 32.249
Atomization energy at 0 K (kcal/mol): -1906.504746399
Atomization energy at 298.15 K (kcal/mol): -1919.002215643
Atomization enthalpy at 298.15 K (kcal/mol): -1930.264119666
Atomization free energy at 298.15 K (kcal/mol): -1771.630471975