Molecule SMILES: CC1N2CC2C11COC1
Rotational constants A, B, C (GHz): 2.81332, 1.42762, 1.22565
Dipole moment mu (Debye): 0.9602
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1100.7758
Zero-point vibrational energy (Hartree): 0.171101
Internal energy at 0 K (Hartree): -403.076218
Internal energy at 298.15 K (Hartree): -403.067946
Enthalpy at 298.15 K (Hartree): -403.067002
Free energy at 298.15 K (Hartree): -403.109251
Heat capacity at 298.15 K (cal/mol K): 31.653
Atomization energy at 0 K (kcal/mol): -1880.877278839
Atomization energy at 298.15 K (kcal/mol): -1893.4619718341
Atomization enthalpy at 298.15 K (kcal/mol): -1904.723875857
Atomization free energy at 298.15 K (kcal/mol): -1745.357297654