Molecule SMILES: CCC1(CC(=O)C1)C#N
Rotational constants A, B, C (GHz): 2.5006, 1.21011, 0.97546
Dipole moment mu (Debye): 2.6395
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1251.1239
Zero-point vibrational energy (Hartree): 0.145643
Internal energy at 0 K (Hartree): -401.978493
Internal energy at 298.15 K (Hartree): -401.969325
Enthalpy at 298.15 K (Hartree): -401.968381
Free energy at 298.15 K (Hartree): -402.012864
Heat capacity at 298.15 K (cal/mol K): 33.644
Atomization energy at 0 K (kcal/mol): -1819.8965817281
Atomization energy at 298.15 K (kcal/mol): -1830.1419211711
Atomization enthalpy at 298.15 K (kcal/mol): -1840.217833184
Atomization free energy at 298.15 K (kcal/mol): -1698.587169357