Molecule SMILES: N#CCC1OC2CC2O1
Rotational constants A, B, C (GHz): 4.90394, 0.99705, 0.90719
Dipole moment mu (Debye): 4.5913
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1252.1224
Zero-point vibrational energy (Hartree): 0.124308
Internal energy at 0 K (Hartree): -437.874063
Internal energy at 298.15 K (Hartree): -437.866313
Enthalpy at 298.15 K (Hartree): -437.865369
Free energy at 298.15 K (Hartree): -437.907099
Heat capacity at 298.15 K (cal/mol K): 28.749
Atomization energy at 0 K (kcal/mol): -1618.032584009
Atomization energy at 298.15 K (kcal/mol): -1627.389998217
Atomization enthalpy at 298.15 K (kcal/mol): -1636.27991822
Atomization free energy at 298.15 K (kcal/mol): -1509.000385223