Molecule SMILES: N#CC#CC1C2COC12
Rotational constants A, B, C (GHz): 4.73119, 0.82303, 0.7773
Dipole moment mu (Debye): 6.226
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1415.2942
Zero-point vibrational energy (Hartree): 0.101067
Internal energy at 0 K (Hartree): -399.484562
Internal energy at 298.15 K (Hartree): -399.476899
Enthalpy at 298.15 K (Hartree): -399.475955
Free energy at 298.15 K (Hartree): -399.517608
Heat capacity at 298.15 K (cal/mol K): 27.842
Atomization energy at 0 K (kcal/mol): -1510.635673677
Atomization energy at 298.15 K (kcal/mol): -1518.2712031891
Atomization enthalpy at 298.15 K (kcal/mol): -1525.975131182
Atomization free energy at 298.15 K (kcal/mol): -1415.236735425