Molecule SMILES: CC1CC2C1C2(O)C#N
Rotational constants A, B, C (GHz): 3.70476, 1.08176, 1.01569
Dipole moment mu (Debye): 3.9257
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1231.4543
Zero-point vibrational energy (Hartree): 0.146998
Internal energy at 0 K (Hartree): -401.931087
Internal energy at 298.15 K (Hartree): -401.922472
Enthalpy at 298.15 K (Hartree): -401.921528
Free energy at 298.15 K (Hartree): -401.964006
Heat capacity at 298.15 K (cal/mol K): 32.886
Atomization energy at 0 K (kcal/mol): -1790.1488900741
Atomization energy at 298.15 K (kcal/mol): -1800.7412419941
Atomization enthalpy at 298.15 K (kcal/mol): -1810.817154007
Atomization free energy at 298.15 K (kcal/mol): -1667.9283346351