Molecule SMILES: N#CCC#CC1CCO1
Rotational constants A, B, C (GHz): 4.27627, 0.65748, 0.6124
Dipole moment mu (Debye): 2.8404
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1777.2737
Zero-point vibrational energy (Hartree): 0.12354
Internal energy at 0 K (Hartree): -400.705136
Internal energy at 298.15 K (Hartree): -400.696008
Enthalpy at 298.15 K (Hartree): -400.695064
Free energy at 298.15 K (Hartree): -400.742458
Heat capacity at 298.15 K (cal/mol K): 30.788
Atomization energy at 0 K (kcal/mol): -1648.705223929
Atomization energy at 298.15 K (kcal/mol): -1657.1985582441
Atomization enthalpy at 298.15 K (kcal/mol): -1666.088478247
Atomization free energy at 298.15 K (kcal/mol): -1542.618552389