Molecule SMILES: N#CCC#CCC1CN1
Rotational constants A, B, C (GHz): 5.05111, 0.55417, 0.54042
Dipole moment mu (Debye): 3.6976
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 2013.2404
Zero-point vibrational energy (Hartree): 0.135484
Internal energy at 0 K (Hartree): -380.823156
Internal energy at 298.15 K (Hartree): -380.813695
Enthalpy at 298.15 K (Hartree): -380.81275
Free energy at 298.15 K (Hartree): -380.860619
Heat capacity at 298.15 K (cal/mol K): 32.538
Atomization energy at 0 K (kcal/mol): -1710.492897614
Atomization energy at 298.15 K (kcal/mol): -1719.6658241761
Atomization enthalpy at 298.15 K (kcal/mol): -1729.148112675
Atomization free energy at 298.15 K (kcal/mol): -1597.75714071