Molecule SMILES: CC12CCC1N1CC1C2
Rotational constants A, B, C (GHz): 2.62226, 1.76531, 1.39045
Dipole moment mu (Debye): 1.4968
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1037.393
Zero-point vibrational energy (Hartree): 0.196455
Internal energy at 0 K (Hartree): -367.187281
Internal energy at 298.15 K (Hartree): -367.179543
Enthalpy at 298.15 K (Hartree): -367.178599
Free energy at 298.15 K (Hartree): -367.218868
Heat capacity at 298.15 K (cal/mol K): 32.302
Atomization energy at 0 K (kcal/mol): -2086.903543755
Atomization energy at 298.15 K (kcal/mol): -2101.6010595531
Atomization enthalpy at 298.15 K (kcal/mol): -2114.048955586
Atomization free energy at 298.15 K (kcal/mol): -1937.3612464561