Molecule SMILES: CC1CC(CO)(O1)C#N
Rotational constants A, B, C (GHz): 2.38971, 1.31893, 1.02195
Dipole moment mu (Debye): 5.3068
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1217.9471
Zero-point vibrational energy (Hartree): 0.146151
Internal energy at 0 K (Hartree): -439.080064
Internal energy at 298.15 K (Hartree): -439.070743
Enthalpy at 298.15 K (Hartree): -439.069799
Free energy at 298.15 K (Hartree): -439.114603
Heat capacity at 298.15 K (cal/mol K): 33.811
Atomization energy at 0 K (kcal/mol): -1746.9574456041
Atomization energy at 298.15 K (kcal/mol): -1757.1061486611
Atomization enthalpy at 298.15 K (kcal/mol): -1767.182060674
Atomization free energy at 298.15 K (kcal/mol): -1625.497431073