Molecule SMILES: O=C1CNC2CC3C2C13
Rotational constants A, B, C (GHz): 2.77909, 1.80833, 1.36629
Dipole moment mu (Debye): 3.1074
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 963.4752
Zero-point vibrational energy (Hartree): 0.15103
Internal energy at 0 K (Hartree): -401.934445
Internal energy at 298.15 K (Hartree): -401.927602
Enthalpy at 298.15 K (Hartree): -401.926658
Free energy at 298.15 K (Hartree): -401.965612
Heat capacity at 298.15 K (cal/mol K): 28.141
Atomization energy at 0 K (kcal/mol): -1792.256065296
Atomization energy at 298.15 K (kcal/mol): -1803.960363164
Atomization enthalpy at 298.15 K (kcal/mol): -1814.036275177
Atomization free energy at 298.15 K (kcal/mol): -1668.936114089