Molecule SMILES: CC1CC1C(=O)CC#N
Rotational constants A, B, C (GHz): 2.51607, 1.10085, 0.96845
Dipole moment mu (Debye): 2.435
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1300.1561
Zero-point vibrational energy (Hartree): 0.146185
Internal energy at 0 K (Hartree): -401.975251
Internal energy at 298.15 K (Hartree): -401.96586
Enthalpy at 298.15 K (Hartree): -401.964916
Free energy at 298.15 K (Hartree): -402.01066
Heat capacity at 298.15 K (cal/mol K): 33.559
Atomization energy at 0 K (kcal/mol): -1817.8621975501
Atomization energy at 298.15 K (kcal/mol): -1827.9676024861
Atomization enthalpy at 298.15 K (kcal/mol): -1838.043514499
Atomization free energy at 298.15 K (kcal/mol): -1697.204139521