Molecule SMILES: CC1(C(=CCO1)C#N)C
Rotational constants A, B, C (GHz): 2.37502, 1.51346, 1.16359
Dipole moment mu (Debye): 3.0938
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1113.5253
Zero-point vibrational energy (Hartree): 0.146219
Internal energy at 0 K (Hartree): -401.981547
Internal energy at 298.15 K (Hartree): -401.972464
Enthalpy at 298.15 K (Hartree): -401.971519
Free energy at 298.15 K (Hartree): -402.015562
Heat capacity at 298.15 K (cal/mol K): 33.325
Atomization energy at 0 K (kcal/mol): -1821.812994214
Atomization energy at 298.15 K (kcal/mol): -1832.111671922
Atomization enthalpy at 298.15 K (kcal/mol): -1842.186956426
Atomization free energy at 298.15 K (kcal/mol): -1700.280188639