Molecule SMILES: CC1(CC1)C(C=O)C#N
Rotational constants A, B, C (GHz): 1.81399, 1.71782, 1.02423
Dipole moment mu (Debye): 3.0316
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1183.9979
Zero-point vibrational energy (Hartree): 0.145286
Internal energy at 0 K (Hartree): -401.957898
Internal energy at 298.15 K (Hartree): -401.94839
Enthalpy at 298.15 K (Hartree): -401.947446
Free energy at 298.15 K (Hartree): -401.992858
Heat capacity at 298.15 K (cal/mol K): 34.112
Atomization energy at 0 K (kcal/mol): -1806.9730338731
Atomization energy at 298.15 K (kcal/mol): -1817.0050202561
Atomization enthalpy at 298.15 K (kcal/mol): -1827.080932269
Atomization free energy at 298.15 K (kcal/mol): -1686.0332243031