Molecule SMILES: CC1(C)C2OC(C#N)C12
Rotational constants A, B, C (GHz): 3.01056, 1.31768, 1.12845
Dipole moment mu (Debye): 4.3883
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1132.0242
Zero-point vibrational energy (Hartree): 0.146304
Internal energy at 0 K (Hartree): -401.917645
Internal energy at 298.15 K (Hartree): -401.908988
Enthalpy at 298.15 K (Hartree): -401.908044
Free energy at 298.15 K (Hartree): -401.950617
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -1781.7139140961
Atomization energy at 298.15 K (kcal/mol): -1792.2799106381
Atomization enthalpy at 298.15 K (kcal/mol): -1802.355822651
Atomization free energy at 298.15 K (kcal/mol): -1659.5266166341