Molecule SMILES: O=CCN1C2C3CC2C13
Rotational constants A, B, C (GHz): 5.58373, 0.91084, 0.89635
Dipole moment mu (Debye): 3.0274
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1320.5573
Zero-point vibrational energy (Hartree): 0.14662
Internal energy at 0 K (Hartree): -401.848479
Internal energy at 298.15 K (Hartree): -401.840791
Enthalpy at 298.15 K (Hartree): -401.839847
Free energy at 298.15 K (Hartree): -401.881608
Heat capacity at 298.15 K (cal/mol K): 29.144
Atomization energy at 0 K (kcal/mol): -1738.311626602
Atomization energy at 298.15 K (kcal/mol): -1749.4856793651
Atomization enthalpy at 298.15 K (kcal/mol): -1759.561591378
Atomization free energy at 298.15 K (kcal/mol): -1616.2228480531