Molecule SMILES: N#CCC1CCOCO1
Rotational constants A, B, C (GHz): 4.01719, 0.97556, 0.83058
Dipole moment mu (Debye): 4.4649
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1346.2791
Zero-point vibrational energy (Hartree): 0.149207
Internal energy at 0 K (Hartree): -439.10412
Internal energy at 298.15 K (Hartree): -439.095948
Enthalpy at 298.15 K (Hartree): -439.095004
Free energy at 298.15 K (Hartree): -439.137426
Heat capacity at 298.15 K (cal/mol K): 30.377
Atomization energy at 0 K (kcal/mol): -1762.0528021081
Atomization energy at 298.15 K (kcal/mol): -1772.9225130061
Atomization enthalpy at 298.15 K (kcal/mol): -1782.998425019
Atomization free energy at 298.15 K (kcal/mol): -1639.81906898