Molecule SMILES: OC1CN2CC3(CC3)C12
Rotational constants A, B, C (GHz): 2.60397, 1.64183, 1.21654
Dipole moment mu (Debye): 1.5429
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1078.321
Zero-point vibrational energy (Hartree): 0.171424
Internal energy at 0 K (Hartree): -403.076593
Internal energy at 298.15 K (Hartree): -403.068411
Enthalpy at 298.15 K (Hartree): -403.067467
Free energy at 298.15 K (Hartree): -403.109494
Heat capacity at 298.15 K (cal/mol K): 32.131
Atomization energy at 0 K (kcal/mol): -1881.112594714
Atomization energy at 298.15 K (kcal/mol): -1893.7537635191
Atomization enthalpy at 298.15 K (kcal/mol): -1905.015667542
Atomization free energy at 298.15 K (kcal/mol): -1745.509782341