Molecule SMILES: C1N2CC3CC12CCO3
Rotational constants A, B, C (GHz): 2.63932, 2.02955, 1.6178
Dipole moment mu (Debye): 1.5184
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 918.2963
Zero-point vibrational energy (Hartree): 0.174581
Internal energy at 0 K (Hartree): -403.114652
Internal energy at 298.15 K (Hartree): -403.107941
Enthalpy at 298.15 K (Hartree): -403.106997
Free energy at 298.15 K (Hartree): -403.145168
Heat capacity at 298.15 K (cal/mol K): 28.944
Atomization energy at 0 K (kcal/mol): -1904.994959745
Atomization energy at 298.15 K (kcal/mol): -1918.559194289
Atomization enthalpy at 298.15 K (kcal/mol): -1929.821098312
Atomization free energy at 298.15 K (kcal/mol): -1767.895538407