Molecule SMILES: CCC(C)C1CC1C#N
Rotational constants A, B, C (GHz): 2.57172, 0.97626, 0.85639
Dipole moment mu (Debye): 4.1354
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1477.9431
Zero-point vibrational energy (Hartree): 0.193242
Internal energy at 0 K (Hartree): -367.229566
Internal energy at 298.15 K (Hartree): -367.219371
Enthalpy at 298.15 K (Hartree): -367.218427
Free energy at 298.15 K (Hartree): -367.265096
Heat capacity at 298.15 K (cal/mol K): 37.332
Atomization energy at 0 K (kcal/mol): -2113.43776182
Atomization energy at 298.15 K (kcal/mol): -2126.5934880051
Atomization enthalpy at 298.15 K (kcal/mol): -2139.041384038
Atomization free energy at 298.15 K (kcal/mol): -1966.3697325081