Molecule SMILES: CC(C)C1CN1CC#N
Rotational constants A, B, C (GHz): 2.40515, 1.15768, 0.85604
Dipole moment mu (Debye): 4.3853
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1393.6383
Zero-point vibrational energy (Hartree): 0.181104
Internal energy at 0 K (Hartree): -383.255614
Internal energy at 298.15 K (Hartree): -383.245642
Enthalpy at 298.15 K (Hartree): -383.244698
Free energy at 298.15 K (Hartree): -383.290808
Heat capacity at 298.15 K (cal/mol K): 36.491
Atomization energy at 0 K (kcal/mol): -1981.178944908
Atomization energy at 298.15 K (kcal/mol): -1993.585425347
Atomization enthalpy at 298.15 K (kcal/mol): -2005.440325375
Atomization free energy at 298.15 K (kcal/mol): -1840.2774465391