Molecule SMILES: CC(C#N)N1CC1(C)C
Rotational constants A, B, C (GHz): 2.28173, 1.2695, 1.00762
Dipole moment mu (Debye): 4.1052
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1297.2801
Zero-point vibrational energy (Hartree): 0.179962
Internal energy at 0 K (Hartree): -383.265737
Internal energy at 298.15 K (Hartree): -383.255444
Enthalpy at 298.15 K (Hartree): -383.2545
Free energy at 298.15 K (Hartree): -383.300806
Heat capacity at 298.15 K (cal/mol K): 37.796
Atomization energy at 0 K (kcal/mol): -1987.531218515
Atomization energy at 298.15 K (kcal/mol): -1999.736268565
Atomization enthalpy at 298.15 K (kcal/mol): -2011.591168593
Atomization free energy at 298.15 K (kcal/mol): -1846.5512815211