Molecule SMILES: N#CCC1COCCO1
Rotational constants A, B, C (GHz): 3.9932, 0.98089, 0.8328
Dipole moment mu (Debye): 3.9407
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1344.8338
Zero-point vibrational energy (Hartree): 0.148818
Internal energy at 0 K (Hartree): -439.095576
Internal energy at 298.15 K (Hartree): -439.087297
Enthalpy at 298.15 K (Hartree): -439.086353
Free energy at 298.15 K (Hartree): -439.129032
Heat capacity at 298.15 K (cal/mol K): 30.636
Atomization energy at 0 K (kcal/mol): -1756.691365212
Atomization energy at 298.15 K (kcal/mol): -1767.493932647
Atomization enthalpy at 298.15 K (kcal/mol): -1777.56984466
Atomization free energy at 298.15 K (kcal/mol): -1634.551758434