Molecule SMILES: N#CC#CCCC1CO1
Rotational constants A, B, C (GHz): 8.84071, 0.48229, 0.47458
Dipole moment mu (Debye): 5.2828
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 2170.8349
Zero-point vibrational energy (Hartree): 0.123293
Internal energy at 0 K (Hartree): -400.715218
Internal energy at 298.15 K (Hartree): -400.706107
Enthalpy at 298.15 K (Hartree): -400.705163
Free energy at 298.15 K (Hartree): -400.750638
Heat capacity at 298.15 K (cal/mol K): 31.418
Atomization energy at 0 K (kcal/mol): -1655.031769667
Atomization energy at 298.15 K (kcal/mol): -1663.535771635
Atomization enthalpy at 298.15 K (kcal/mol): -1672.425691638
Atomization free energy at 298.15 K (kcal/mol): -1547.751576009