Molecule SMILES: COCC(C)(N)C#N
Rotational constants A, B, C (GHz): 2.75593, 1.45326, 1.21924
Dipole moment mu (Debye): 3.4431
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1087.3119
Zero-point vibrational energy (Hartree): 0.152073
Internal energy at 0 K (Hartree): -381.119132
Internal energy at 298.15 K (Hartree): -381.109483
Enthalpy at 298.15 K (Hartree): -381.108539
Free energy at 298.15 K (Hartree): -381.153401
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -1663.050079669
Atomization energy at 298.15 K (kcal/mol): -1672.992332265
Atomization enthalpy at 298.15 K (kcal/mol): -1683.068871787
Atomization free energy at 298.15 K (kcal/mol): -1543.81019198