Molecule SMILES: C1CC1C(=O)OCC#N
Rotational constants A, B, C (GHz): 4.34955, 0.83685, 0.80957
Dipole moment mu (Debye): 4.2144
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2929
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1434.9617
Zero-point vibrational energy (Hartree): 0.123537
Internal energy at 0 K (Hartree): -437.915173
Internal energy at 298.15 K (Hartree): -437.906319
Enthalpy at 298.15 K (Hartree): -437.905375
Free energy at 298.15 K (Hartree): -437.950866
Heat capacity at 298.15 K (cal/mol K): 30.773
Atomization energy at 0 K (kcal/mol): -1643.829478999
Atomization energy at 298.15 K (kcal/mol): -1652.494123271
Atomization enthalpy at 298.15 K (kcal/mol): -1661.384043274
Atomization free energy at 298.15 K (kcal/mol): -1536.4645716261