Molecule SMILES: CCC12CN3C1CC23
Rotational constants A, B, C (GHz): 3.9245, 1.78639, 1.53932
Dipole moment mu (Debye): 1.9981
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 910.401
Zero-point vibrational energy (Hartree): 0.166054
Internal energy at 0 K (Hartree): -327.833427
Internal energy at 298.15 K (Hartree): -327.826207
Enthalpy at 298.15 K (Hartree): -327.825263
Free energy at 298.15 K (Hartree): -327.86486
Heat capacity at 298.15 K (cal/mol K): 28.293
Atomization energy at 0 K (kcal/mol): -1769.047644931
Atomization energy at 298.15 K (kcal/mol): -1781.4039246501
Atomization enthalpy at 298.15 K (kcal/mol): -1792.073460177
Atomization free energy at 298.15 K (kcal/mol): -1641.9067914231