Molecule SMILES: CCC(C)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.25954, 1.27218, 1.14305
Dipole moment mu (Debye): 3.3241
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1237.4304
Zero-point vibrational energy (Hartree): 0.181582
Internal energy at 0 K (Hartree): -383.265593
Internal energy at 298.15 K (Hartree): -383.25547
Enthalpy at 298.15 K (Hartree): -383.254526
Free energy at 298.15 K (Hartree): -383.300532
Heat capacity at 298.15 K (cal/mol K): 37.008
Atomization energy at 0 K (kcal/mol): -1987.4408572191
Atomization energy at 298.15 K (kcal/mol): -1999.7525837991
Atomization enthalpy at 298.15 K (kcal/mol): -2011.607483827
Atomization free energy at 298.15 K (kcal/mol): -1846.379344055