Molecule SMILES: CN1C2CC2C11COC1
Rotational constants A, B, C (GHz): 2.79449, 1.49322, 1.26459
Dipole moment mu (Debye): 2.0871
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1078.9262
Zero-point vibrational energy (Hartree): 0.170789
Internal energy at 0 K (Hartree): -403.072478
Internal energy at 298.15 K (Hartree): -403.064238
Enthalpy at 298.15 K (Hartree): -403.063294
Free energy at 298.15 K (Hartree): -403.105307
Heat capacity at 298.15 K (cal/mol K): 31.788
Atomization energy at 0 K (kcal/mol): -1878.530395179
Atomization energy at 298.15 K (kcal/mol): -1891.135168462
Atomization enthalpy at 298.15 K (kcal/mol): -1902.397072485
Atomization free energy at 298.15 K (kcal/mol): -1742.882402158