Molecule SMILES: CC1(C)C2COC12C#N
Rotational constants A, B, C (GHz): 2.20852, 1.7054, 1.21136
Dipole moment mu (Debye): 4.6956
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1081.87
Zero-point vibrational energy (Hartree): 0.14634
Internal energy at 0 K (Hartree): -401.923848
Internal energy at 298.15 K (Hartree): -401.915079
Enthalpy at 298.15 K (Hartree): -401.914135
Free energy at 298.15 K (Hartree): -401.956834
Heat capacity at 298.15 K (cal/mol K): 33.03
Atomization energy at 0 K (kcal/mol): -1785.6063524231
Atomization energy at 298.15 K (kcal/mol): -1796.1020679571
Atomization enthalpy at 298.15 K (kcal/mol): -1806.17797997
Atomization free energy at 298.15 K (kcal/mol): -1663.4278400871