Molecule SMILES: CC1(CC1)C(=O)CC#N
Rotational constants A, B, C (GHz): 3.71786, 0.9705, 0.82701
Dipole moment mu (Debye): 6.1513
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1382.4689
Zero-point vibrational energy (Hartree): 0.145549
Internal energy at 0 K (Hartree): -401.973043
Internal energy at 298.15 K (Hartree): -401.963612
Enthalpy at 298.15 K (Hartree): -401.962668
Free energy at 298.15 K (Hartree): -402.008264
Heat capacity at 298.15 K (cal/mol K): 34.043
Atomization energy at 0 K (kcal/mol): -1816.4766576781
Atomization energy at 298.15 K (kcal/mol): -1826.5569622541
Atomization enthalpy at 298.15 K (kcal/mol): -1836.632874267
Atomization free energy at 298.15 K (kcal/mol): -1695.7006279571