Molecule SMILES: OC1C2CCN3CC3C12
Rotational constants A, B, C (GHz): 2.58915, 1.67864, 1.41983
Dipole moment mu (Debye): 2.5845
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1006.7008
Zero-point vibrational energy (Hartree): 0.173853
Internal energy at 0 K (Hartree): -403.103359
Internal energy at 298.15 K (Hartree): -403.095852
Enthalpy at 298.15 K (Hartree): -403.094908
Free energy at 298.15 K (Hartree): -403.134812
Heat capacity at 298.15 K (cal/mol K): 31.043
Atomization energy at 0 K (kcal/mol): -1897.9085006081
Atomization energy at 298.15 K (kcal/mol): -1910.9732379881
Atomization enthalpy at 298.15 K (kcal/mol): -1922.235142011
Atomization free energy at 298.15 K (kcal/mol): -1761.3970552031