Molecule SMILES: CC1(CC1)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.29185, 1.54278, 1.22539
Dipole moment mu (Debye): 3.8754
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1094.4643
Zero-point vibrational energy (Hartree): 0.146085
Internal energy at 0 K (Hartree): -401.927664
Internal energy at 298.15 K (Hartree): -401.918792
Enthalpy at 298.15 K (Hartree): -401.917847
Free energy at 298.15 K (Hartree): -401.961158
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -1788.0009267671
Atomization energy at 298.15 K (kcal/mol): -1798.4320088741
Atomization enthalpy at 298.15 K (kcal/mol): -1808.507293378
Atomization free energy at 298.15 K (kcal/mol): -1666.1411890031