Molecule SMILES: OC1C2CC2C1(O)C#N
Rotational constants A, B, C (GHz): 2.56118, 1.48554, 1.30864
Dipole moment mu (Debye): 4.1533
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1020.7678
Zero-point vibrational energy (Hartree): 0.123899
Internal energy at 0 K (Hartree): -437.859811
Internal energy at 298.15 K (Hartree): -437.851668
Enthalpy at 298.15 K (Hartree): -437.850724
Free energy at 298.15 K (Hartree): -437.892293
Heat capacity at 298.15 K (cal/mol K): 31.273
Atomization energy at 0 K (kcal/mol): -1609.0893257411
Atomization energy at 298.15 K (kcal/mol): -1618.2001289121
Atomization enthalpy at 298.15 K (kcal/mol): -1627.090048915
Atomization free energy at 298.15 K (kcal/mol): -1499.7094869691