Molecule SMILES: C1CCC(C1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.24518, 1.10314, 0.89864
Dipole moment mu (Debye): 3.905
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2906
LUMO energy (Hartree): -0.0816
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1289.4485
Zero-point vibrational energy (Hartree): 0.148527
Internal energy at 0 K (Hartree): -401.988808
Internal energy at 298.15 K (Hartree): -401.980133
Enthalpy at 298.15 K (Hartree): -401.979189
Free energy at 298.15 K (Hartree): -402.023817
Heat capacity at 298.15 K (cal/mol K): 31.08
Atomization energy at 0 K (kcal/mol): -1826.369337063
Atomization energy at 298.15 K (kcal/mol): -1836.924038443
Atomization enthalpy at 298.15 K (kcal/mol): -1846.999950456
Atomization free energy at 298.15 K (kcal/mol): -1705.460275434