Molecule SMILES: CC1CN1C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.2918, 1.27337, 1.13733
Dipole moment mu (Debye): 2.2422
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1169.1064
Zero-point vibrational energy (Hartree): 0.183527
Internal energy at 0 K (Hartree): -383.158939
Internal energy at 298.15 K (Hartree): -383.150758
Enthalpy at 298.15 K (Hartree): -383.149814
Free energy at 298.15 K (Hartree): -383.192111
Heat capacity at 298.15 K (cal/mol K): 32.209
Atomization energy at 0 K (kcal/mol): -1920.514512333
Atomization energy at 298.15 K (kcal/mol): -1934.0448613911
Atomization enthalpy at 298.15 K (kcal/mol): -1945.899761419
Atomization free energy at 298.15 K (kcal/mol): -1778.3441907661