Molecule SMILES: OC1C2CCC3CN3C12
Rotational constants A, B, C (GHz): 2.31346, 1.8358, 1.55223
Dipole moment mu (Debye): 2.3468
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 979.3953
Zero-point vibrational energy (Hartree): 0.173652
Internal energy at 0 K (Hartree): -403.099408
Internal energy at 298.15 K (Hartree): -403.091805
Enthalpy at 298.15 K (Hartree): -403.090861
Free energy at 298.15 K (Hartree): -403.130932
Heat capacity at 298.15 K (cal/mol K): 31.164
Atomization energy at 0 K (kcal/mol): -1895.429212549
Atomization energy at 298.15 K (kcal/mol): -1908.4337090651
Atomization enthalpy at 298.15 K (kcal/mol): -1919.695613088
Atomization free energy at 298.15 K (kcal/mol): -1758.962320283