Molecule SMILES: CC(C)C1CC1(O)C#N
Rotational constants A, B, C (GHz): 2.86824, 0.99417, 0.94493
Dipole moment mu (Debye): 3.7594
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1368.6943
Zero-point vibrational energy (Hartree): 0.168607
Internal energy at 0 K (Hartree): -403.153879
Internal energy at 298.15 K (Hartree): -403.143802
Enthalpy at 298.15 K (Hartree): -403.142857
Free energy at 298.15 K (Hartree): -403.188747
Heat capacity at 298.15 K (cal/mol K): 37.207
Atomization energy at 0 K (kcal/mol): -1929.6102552881
Atomization energy at 298.15 K (kcal/mol): -1941.0622945381
Atomization enthalpy at 298.15 K (kcal/mol): -1952.323571052
Atomization free energy at 298.15 K (kcal/mol): -1795.2417531181