Molecule SMILES: CC12NC1CCN1CC21
Rotational constants A, B, C (GHz): 2.51495, 1.7106, 1.36722
Dipole moment mu (Debye): 1.9803
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1048.317
Zero-point vibrational energy (Hartree): 0.185178
Internal energy at 0 K (Hartree): -383.229532
Internal energy at 298.15 K (Hartree): -383.221727
Enthalpy at 298.15 K (Hartree): -383.220783
Free energy at 298.15 K (Hartree): -383.261219
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1964.81225517
Atomization energy at 298.15 K (kcal/mol): -1978.578547612
Atomization enthalpy at 298.15 K (kcal/mol): -1990.43344764
Atomization free energy at 298.15 K (kcal/mol): -1821.710082738