Molecule SMILES: CC12CCC1N1CC21
Rotational constants A, B, C (GHz): 3.05156, 2.41239, 1.84398
Dipole moment mu (Debye): 1.6665
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 816.6142
Zero-point vibrational energy (Hartree): 0.166534
Internal energy at 0 K (Hartree): -327.859402
Internal energy at 298.15 K (Hartree): -327.852465
Enthalpy at 298.15 K (Hartree): -327.851521
Free energy at 298.15 K (Hartree): -327.889873
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1785.347191206
Atomization energy at 298.15 K (kcal/mol): -1797.8810559721
Atomization enthalpy at 298.15 K (kcal/mol): -1808.550591499
Atomization free energy at 298.15 K (kcal/mol): -1657.6026740401