Molecule SMILES: N#CCCC1CC=CC1
Rotational constants A, B, C (GHz): 5.44029, 0.69526, 0.64382
Dipole moment mu (Debye): 4.1749
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1699.6402
Zero-point vibrational energy (Hartree): 0.172084
Internal energy at 0 K (Hartree): -366.046904
Internal energy at 298.15 K (Hartree): -366.038035
Enthalpy at 298.15 K (Hartree): -366.037091
Free energy at 298.15 K (Hartree): -366.081527
Heat capacity at 298.15 K (cal/mol K): 32.585
Atomization energy at 0 K (kcal/mol): -1999.158332776
Atomization energy at 298.15 K (kcal/mol): -2011.369030407
Atomization enthalpy at 298.15 K (kcal/mol): -2022.63093443
Atomization free energy at 298.15 K (kcal/mol): -1864.892114573