Molecule SMILES: CC1COCC1(O)C#N
Rotational constants A, B, C (GHz): 2.30445, 1.51787, 1.19171
Dipole moment mu (Debye): 2.1195
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1097.4895
Zero-point vibrational energy (Hartree): 0.146854
Internal energy at 0 K (Hartree): -439.098842
Internal energy at 298.15 K (Hartree): -439.089622
Enthalpy at 298.15 K (Hartree): -439.088678
Free energy at 298.15 K (Hartree): -439.133026
Heat capacity at 298.15 K (cal/mol K): 33.418
Atomization energy at 0 K (kcal/mol): -1758.7408096061
Atomization energy at 298.15 K (kcal/mol): -1768.9528910721
Atomization enthalpy at 298.15 K (kcal/mol): -1779.028803085
Atomization free energy at 298.15 K (kcal/mol): -1637.05802938