Molecule SMILES: C#CC1CN2CC2CO1
Rotational constants A, B, C (GHz): 3.77914, 1.21565, 1.0305
Dipole moment mu (Debye): 0.5127
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1166.7298
Zero-point vibrational energy (Hartree): 0.148281
Internal energy at 0 K (Hartree): -401.875926
Internal energy at 298.15 K (Hartree): -401.868031
Enthalpy at 298.15 K (Hartree): -401.867087
Free energy at 298.15 K (Hartree): -401.908376
Heat capacity at 298.15 K (cal/mol K): 30.834
Atomization energy at 0 K (kcal/mol): -1755.534866125
Atomization energy at 298.15 K (kcal/mol): -1766.579024525
Atomization enthalpy at 298.15 K (kcal/mol): -1776.654936538
Atomization free energy at 298.15 K (kcal/mol): -1633.020008965