Molecule SMILES: N#CCCC12CC1CO2
Rotational constants A, B, C (GHz): 5.07413, 0.78543, 0.74624
Dipole moment mu (Debye): 4.6722
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1508.0704
Zero-point vibrational energy (Hartree): 0.147455
Internal energy at 0 K (Hartree): -401.923267
Internal energy at 298.15 K (Hartree): -401.914734
Enthalpy at 298.15 K (Hartree): -401.913789
Free energy at 298.15 K (Hartree): -401.957392
Heat capacity at 298.15 K (cal/mol K): 31.272
Atomization energy at 0 K (kcal/mol): -1785.241769694
Atomization energy at 298.15 K (kcal/mol): -1795.8855773521
Atomization enthalpy at 298.15 K (kcal/mol): -1805.960861856
Atomization free energy at 298.15 K (kcal/mol): -1663.7779901091