Molecule SMILES: CC12CCC3C1N3CC2
Rotational constants A, B, C (GHz): 2.40951, 1.89504, 1.54669
Dipole moment mu (Debye): 1.585
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1000.2956
Zero-point vibrational energy (Hartree): 0.197586
Internal energy at 0 K (Hartree): -367.215016
Internal energy at 298.15 K (Hartree): -367.207487
Enthalpy at 298.15 K (Hartree): -367.206543
Free energy at 298.15 K (Hartree): -367.246562
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -2104.3075058701
Atomization energy at 298.15 K (kcal/mol): -2119.1361710491
Atomization enthalpy at 298.15 K (kcal/mol): -2131.584067082
Atomization free energy at 298.15 K (kcal/mol): -1954.7394807021