Molecule SMILES: C1CCC(C1)(C=O)C#N
Rotational constants A, B, C (GHz): 2.09188, 1.53909, 1.18002
Dipole moment mu (Debye): 3.2404
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1118.5914
Zero-point vibrational energy (Hartree): 0.148195
Internal energy at 0 K (Hartree): -401.989743
Internal energy at 298.15 K (Hartree): -401.981155
Enthalpy at 298.15 K (Hartree): -401.980211
Free energy at 298.15 K (Hartree): -402.023608
Heat capacity at 298.15 K (cal/mol K): 31.466
Atomization energy at 0 K (kcal/mol): -1826.956057978
Atomization energy at 298.15 K (kcal/mol): -1837.5653526411
Atomization enthalpy at 298.15 K (kcal/mol): -1847.641264654
Atomization free energy at 298.15 K (kcal/mol): -1705.3291260531