Molecule SMILES: O=C1C2CC1(C2)C#N
Rotational constants A, B, C (GHz): 3.49096, 1.90349, 1.51835
Dipole moment mu (Debye): 4.9793
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 823.4271
Zero-point vibrational energy (Hartree): 0.096407
Internal energy at 0 K (Hartree): -361.442045
Internal energy at 298.15 K (Hartree): -361.435583
Enthalpy at 298.15 K (Hartree): -361.434639
Free energy at 298.15 K (Hartree): -361.472771
Heat capacity at 298.15 K (cal/mol K): 24.201
Atomization energy at 0 K (kcal/mol): -1387.8039244721
Atomization energy at 298.15 K (kcal/mol): -1395.3039120401
Atomization enthalpy at 298.15 K (kcal/mol): -1402.415471537
Atomization free energy at 298.15 K (kcal/mol): -1300.076283745