Molecule SMILES: CC(C)C1NC1CC#N
Rotational constants A, B, C (GHz): 2.41433, 1.09111, 0.82664
Dipole moment mu (Debye): 3.4898
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1435.6622
Zero-point vibrational energy (Hartree): 0.181831
Internal energy at 0 K (Hartree): -383.270857
Internal energy at 298.15 K (Hartree): -383.260849
Enthalpy at 298.15 K (Hartree): -383.259905
Free energy at 298.15 K (Hartree): -383.3064
Heat capacity at 298.15 K (cal/mol K): 36.503
Atomization energy at 0 K (kcal/mol): -1990.744064595
Atomization energy at 298.15 K (kcal/mol): -2003.1279547101
Atomization enthalpy at 298.15 K (kcal/mol): -2014.982854738
Atomization free energy at 298.15 K (kcal/mol): -1850.061566867