Molecule SMILES: COC(C)(CN)C#N
Rotational constants A, B, C (GHz): 2.18154, 1.83143, 1.57748
Dipole moment mu (Debye): 4.1724
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 971.4218
Zero-point vibrational energy (Hartree): 0.15193
Internal energy at 0 K (Hartree): -381.116487
Internal energy at 298.15 K (Hartree): -381.106796
Enthalpy at 298.15 K (Hartree): -381.105852
Free energy at 298.15 K (Hartree): -381.150488
Heat capacity at 298.15 K (cal/mol K): 34.26
Atomization energy at 0 K (kcal/mol): -1661.3903183641
Atomization energy at 298.15 K (kcal/mol): -1671.306215582
Atomization enthalpy at 298.15 K (kcal/mol): -1681.382755104
Atomization free energy at 298.15 K (kcal/mol): -1541.9822582631