Molecule SMILES: CC1NC11CN2CCC12
Rotational constants A, B, C (GHz): 3.16613, 1.21565, 1.19708
Dipole moment mu (Debye): 2.3227
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1178.0829
Zero-point vibrational energy (Hartree): 0.183499
Internal energy at 0 K (Hartree): -383.199467
Internal energy at 298.15 K (Hartree): -383.191082
Enthalpy at 298.15 K (Hartree): -383.190138
Free energy at 298.15 K (Hartree): -383.232677
Heat capacity at 298.15 K (cal/mol K): 32.502
Atomization energy at 0 K (kcal/mol): -1945.946197085
Atomization energy at 298.15 K (kcal/mol): -1959.348534307
Atomization enthalpy at 298.15 K (kcal/mol): -1971.203434335
Atomization free energy at 298.15 K (kcal/mol): -1803.7997208601