Molecule SMILES: COC1(CC1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.21577, 1.60763, 1.07668
Dipole moment mu (Debye): 4.1512
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0875
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1117.1588
Zero-point vibrational energy (Hartree): 0.121621
Internal energy at 0 K (Hartree): -437.877706
Internal energy at 298.15 K (Hartree): -437.86849
Enthalpy at 298.15 K (Hartree): -437.867546
Free energy at 298.15 K (Hartree): -437.912103
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1620.3185992961
Atomization energy at 298.15 K (kcal/mol): -1628.75608531
Atomization enthalpy at 298.15 K (kcal/mol): -1637.646005313
Atomization free energy at 298.15 K (kcal/mol): -1512.1404402591