Molecule SMILES: CCC12CN1C(C2)C#N
Rotational constants A, B, C (GHz): 3.52955, 1.00857, 0.91409
Dipole moment mu (Debye): 5.0537
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1338.0273
Zero-point vibrational energy (Hartree): 0.159271
Internal energy at 0 K (Hartree): -382.044632
Internal energy at 298.15 K (Hartree): -382.035858
Enthalpy at 298.15 K (Hartree): -382.034914
Free energy at 298.15 K (Hartree): -382.07846
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -1849.128460984
Atomization energy at 298.15 K (kcal/mol): -1860.5095917171
Atomization enthalpy at 298.15 K (kcal/mol): -1871.178499735
Atomization free energy at 298.15 K (kcal/mol): -1720.740747093