Molecule SMILES: CC(C)(CC#N)C1CN1
Rotational constants A, B, C (GHz): 3.30311, 0.98027, 0.92776
Dipole moment mu (Debye): 3.0856
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1348.6464
Zero-point vibrational energy (Hartree): 0.181697
Internal energy at 0 K (Hartree): -383.264516
Internal energy at 298.15 K (Hartree): -383.254641
Enthalpy at 298.15 K (Hartree): -383.253697
Free energy at 298.15 K (Hartree): -383.299187
Heat capacity at 298.15 K (cal/mol K): 36.804
Atomization energy at 0 K (kcal/mol): -1986.765030026
Atomization energy at 298.15 K (kcal/mol): -1999.2323788381
Atomization enthalpy at 298.15 K (kcal/mol): -2011.087278866
Atomization free energy at 298.15 K (kcal/mol): -1845.5353444501