Molecule SMILES: N#CCC1(CN1)C1CC1
Rotational constants A, B, C (GHz): 3.80119, 1.0419, 0.92317
Dipole moment mu (Debye): 3.2447
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1290.8715
Zero-point vibrational energy (Hartree): 0.159767
Internal energy at 0 K (Hartree): -382.04736
Internal energy at 298.15 K (Hartree): -382.038575
Enthalpy at 298.15 K (Hartree): -382.037631
Free energy at 298.15 K (Hartree): -382.081245
Heat capacity at 298.15 K (cal/mol K): 32.858
Atomization energy at 0 K (kcal/mol): -1850.840305536
Atomization energy at 298.15 K (kcal/mol): -1862.21453367
Atomization enthalpy at 298.15 K (kcal/mol): -1872.883441688
Atomization free energy at 298.15 K (kcal/mol): -1722.4883596581