Molecule SMILES: CC(C(N)C#N)C1CC1
Rotational constants A, B, C (GHz): 2.33211, 1.08283, 0.99175
Dipole moment mu (Debye): 4.4442
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1348.7737
Zero-point vibrational energy (Hartree): 0.182062
Internal energy at 0 K (Hartree): -383.266576
Internal energy at 298.15 K (Hartree): -383.256458
Enthalpy at 298.15 K (Hartree): -383.255513
Free energy at 298.15 K (Hartree): -383.301775
Heat capacity at 298.15 K (cal/mol K): 37.152
Atomization energy at 0 K (kcal/mol): -1988.057698566
Atomization energy at 298.15 K (kcal/mol): -2000.3725626911
Atomization enthalpy at 298.15 K (kcal/mol): -2012.22683521
Atomization free energy at 298.15 K (kcal/mol): -1847.159337742