Molecule SMILES: O=CC1CC(CO1)C#N
Rotational constants A, B, C (GHz): 4.12819, 1.0079, 0.92963
Dipole moment mu (Debye): 2.4401
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1233.3911
Zero-point vibrational energy (Hartree): 0.124249
Internal energy at 0 K (Hartree): -437.907981
Internal energy at 298.15 K (Hartree): -437.899607
Enthalpy at 298.15 K (Hartree): -437.898663
Free energy at 298.15 K (Hartree): -437.942738
Heat capacity at 298.15 K (cal/mol K): 29.333
Atomization energy at 0 K (kcal/mol): -1639.3164342711
Atomization energy at 298.15 K (kcal/mol): -1648.2822828631
Atomization enthalpy at 298.15 K (kcal/mol): -1657.172202866
Atomization free energy at 298.15 K (kcal/mol): -1531.364178474