Molecule SMILES: N#CCOCC1CCO1
Rotational constants A, B, C (GHz): 2.9869, 0.98132, 0.84301
Dipole moment mu (Debye): 2.488
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1384.3157
Zero-point vibrational energy (Hartree): 0.146919
Internal energy at 0 K (Hartree): -439.055976
Internal energy at 298.15 K (Hartree): -439.046739
Enthalpy at 298.15 K (Hartree): -439.045795
Free energy at 298.15 K (Hartree): -439.092337
Heat capacity at 298.15 K (cal/mol K): 31.677
Atomization energy at 0 K (kcal/mol): -1731.842008812
Atomization energy at 298.15 K (kcal/mol): -1742.043422625
Atomization enthalpy at 298.15 K (kcal/mol): -1752.119334638
Atomization free energy at 298.15 K (kcal/mol): -1611.525315679