Molecule SMILES: CN1CC2CC11COC21
Rotational constants A, B, C (GHz): 2.52398, 1.93424, 1.53012
Dipole moment mu (Debye): 2.3764
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 963.0202
Zero-point vibrational energy (Hartree): 0.172066
Internal energy at 0 K (Hartree): -403.016913
Internal energy at 298.15 K (Hartree): -403.009562
Enthalpy at 298.15 K (Hartree): -403.008618
Free energy at 298.15 K (Hartree): -403.048172
Heat capacity at 298.15 K (cal/mol K): 30.405
Atomization energy at 0 K (kcal/mol): -1843.662857594
Atomization energy at 298.15 K (kcal/mol): -1856.8254863781
Atomization enthalpy at 298.15 K (kcal/mol): -1868.087390401
Atomization free energy at 298.15 K (kcal/mol): -1707.0296754431