Molecule SMILES: N#CCCC1CCC=C1
Rotational constants A, B, C (GHz): 5.38413, 0.68925, 0.64214
Dipole moment mu (Debye): 4.3809
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1719.6281
Zero-point vibrational energy (Hartree): 0.172133
Internal energy at 0 K (Hartree): -366.046725
Internal energy at 298.15 K (Hartree): -366.037795
Enthalpy at 298.15 K (Hartree): -366.036851
Free energy at 298.15 K (Hartree): -366.08148
Heat capacity at 298.15 K (cal/mol K): 32.639
Atomization energy at 0 K (kcal/mol): -1999.046008665
Atomization energy at 298.15 K (kcal/mol): -2011.2184282471
Atomization enthalpy at 298.15 K (kcal/mol): -2022.48033227
Atomization free energy at 298.15 K (kcal/mol): -1864.86262165